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ASINEX-ZINC01577689

 MMsINC code: MMs00255340
Type: Ionized
Formula: C12H12NO2-
SMILES:   O=C([O-])Cc1c2c([nH]c1C)c(ccc2)C
InChI:   InChI=1/C12H13NO2/c1-7-4-3-5-9-10(6-11(14)15)8(2)13-12(7)9/h3-5,13H,6H2,1-2H3,(H,14,15)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.1742 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.233 g/mol  logS: -2.43996  SlogP: 1.07711  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0620733  Sterimol/B1: 2.92616  Sterimol/B2: 3.22104  Sterimol/B3: 3.46914
  Sterimol/B4: 6.01936  Sterimol/L: 11.0627 
 
 Surface and Volume Properties
  Accessible surface: 396.319  Positive charged surface: 214.169  Negative charged surface: 178.665  Volume: 199
  Hydrophobic surface: 298.927  Hydrophilic surface: 97.392
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00255339
ASINEX-ZINC01577689