3D structure for 2-Benzo[1,3]Dioxol-5-Ylmethyl-3-Benzyl-Succinic Acid (DB02450)

5496627
  -OEChem-10051719553D

43 45  0     1  0  0  0  0  0999 V2000
    1.4964   -3.3249   -1.7632 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1515   -0.0197    2.3706 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5353    2.2789    1.1022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1814    1.7704   -0.5829 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8481   -3.9578    0.3159 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1464   -1.9819    1.8202 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1621   -1.7743   -0.4817 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1070   -0.6616    0.0551 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1223   -1.9647    0.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000   -0.5216   -0.7844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2307   -0.9802    0.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8611   -3.1241   -0.5820 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0920    0.8100   -0.5999 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5232   -0.9811    1.4875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2813    0.2060    0.8019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1789   -1.2877   -0.8985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3130    1.0744    0.5091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2530    0.7840   -0.4529 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7586    1.8669   -1.4303 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0448    0.9458    0.3958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2134   -0.3907   -1.1754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7203    2.7145    0.4049 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3968    3.0955   -1.2602 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6828    2.1745    0.5660 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3588    3.2493   -0.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1437   -1.5080   -1.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5624    0.2902    0.0477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8966   -1.9597    1.4370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5339   -2.9692    0.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1561   -0.6283   -1.8500 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1127   -1.3278   -0.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5518    0.4474    1.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1218   -2.2196   -1.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9556   -0.6155   -1.9329 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0086    1.7577   -2.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3077    0.1151    1.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9350   -4.2015   -1.7985 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4359   -0.2333    3.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5041    3.6665   -0.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5197    2.8744    1.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1441    3.9326   -1.9043 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4325    2.2942    1.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8556    4.2060   -0.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 37  1  0  0  0  0
  2 14  1  0  0  0  0
  2 38  1  0  0  0  0
  3 17  1  0  0  0  0
  3 22  1  0  0  0  0
  4 18  1  0  0  0  0
  4 22  1  0  0  0  0
  5 12  2  0  0  0  0
  6 14  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 13  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 13 19  2  0  0  0  0
 13 20  1  0  0  0  0
 15 17  1  0  0  0  0
 15 32  1  0  0  0  0
 16 21  2  0  0  0  0
 16 33  1  0  0  0  0
 17 18  2  0  0  0  0
 18 21  1  0  0  0  0
 19 23  1  0  0  0  0
 19 35  1  0  0  0  0
 20 24  2  0  0  0  0
 20 36  1  0  0  0  0
 21 34  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
 23 25  2  0  0  0  0
 23 41  1  0  0  0  0
 24 25  1  0  0  0  0
 24 42  1  0  0  0  0
 25 43  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02450

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/ASEJDWRSZYAIOT-GJZGRUSLSA-N/SDF?record_type=3d

> <SMILES>
[H][C@@](CC1=CC=CC=C1)(C(O)=O)[C@]([H])(CC1=CC2=C(OCO2)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H18O6/c20-18(21)14(8-12-4-2-1-3-5-12)15(19(22)23)9-13-6-7-16-17(10-13)25-11-24-16/h1-7,10,14-15H,8-9,11H2,(H,20,21)(H,22,23)/t14-,15-/m0/s1

> <INCHI_KEY>
ASEJDWRSZYAIOT-GJZGRUSLSA-N

> <FORMULA>
C19H18O6

> <MOLECULAR_WEIGHT>
342.3426

> <EXACT_MASS>
342.110338308

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9797765329551673

> <JCHEM_AVERAGE_POLARIZABILITY>
34.75078509695837

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S)-2-[(2H-1,3-benzodioxol-5-yl)methyl]-3-benzylbutanedioic acid

> <ALOGPS_LOGP>
2.38

> <JCHEM_LOGP>
3.467468332333333

> <ALOGPS_LOGS>
-3.34

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.598196496925323

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6159190270401345

> <JCHEM_PKA_STRONGEST_BASIC>
-4.74141081438188

> <JCHEM_POLAR_SURFACE_AREA>
93.06

> <JCHEM_REFRACTIVITY>
87.84490000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.56e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for 2-Benzo[1,3]Dioxol-5-Ylmethyl-3-Benzyl-Succinic Acid (DB02450)

Structure for 2-Benzo[1,3]Dioxol-5-Ylmethyl-3-Benzyl-Succinic Acid (DB02450)