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ASINEX-ZINC04714320

 MMsINC code: MMs00363916
Type: Ionized
Formula: C11H10NO2-
SMILES:   O=C([O-])c1c2c([nH]c(C)c2C)ccc1
InChI:   InChI=1/C11H11NO2/c1-6-7(2)12-9-5-3-4-8(10(6)9)11(13)14/h3-5,12H,1-2H3,(H,13,14)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.5302 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.206 g/mol  logS: -2.37849  SlogP: 1.14824  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0355895  Sterimol/B1: 2.49353  Sterimol/B2: 2.72476  Sterimol/B3: 2.826
  Sterimol/B4: 6.62913  Sterimol/L: 10.5235 
 
 Surface and Volume Properties
  Accessible surface: 373.296  Positive charged surface: 190.185  Negative charged surface: 178.023  Volume: 183.125
  Hydrophobic surface: 271.657  Hydrophilic surface: 101.639
 
 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:


MMs00363915
ASINEX-ZINC04714320