1442
  Mrv0541 02231215292D          

 15 16  0  0  1  0            999 V2000
    6.4461   -1.0269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4461    0.3009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.2870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -1.1880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9276   -0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 14  1  0  0  0  0
  2 11  1  0  0  0  0
  2 14  1  0  0  0  0
  3 12  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01442

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC(CC(C)N)=CC2=C1OCO2

> <INCHI_IDENTIFIER>
InChI=1S/C11H15NO3/c1-7(12)3-8-4-9(13-2)11-10(5-8)14-6-15-11/h4-5,7H,3,6,12H2,1-2H3

> <INCHI_KEY>
YQYUWUKDEVZFDB-UHFFFAOYSA-N

> <FORMULA>
C11H15NO3

> <MOLECULAR_WEIGHT>
209.2417

> <EXACT_MASS>
209.105193351

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9989772831431022

> <JCHEM_AVERAGE_POLARIZABILITY>
22.382674520735158

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(7-methoxy-2H-1,3-benzodioxol-5-yl)propan-2-amine

> <ALOGPS_LOGP>
1.07

> <JCHEM_LOGP>
1.2698126836666663

> <ALOGPS_LOGS>
-1.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.989800197717996

> <JCHEM_POLAR_SURFACE_AREA>
53.71

> <JCHEM_REFRACTIVITY>
55.935300000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.71e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01442

> <DRUG_GROUPS>
experimental; illicit

> <GENERIC_NAME>
MMDA

> <SYNONYMS>
(+-)-MMDA; 3-Methoxy-4,5-methylenedioxyphenylisopropylamine; 3-Methoxy-alpha-methyl-4,5-methylenedioxyphenethylamine; 3-methoxy-methylenedioxyamphetamine; 5-Methoxy-3,4-methylenedioxyamphetamine

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