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ASINEX-ZINC00065359

 MMsINC code: MMs00068031
Type: Ionized
Formula: C11H10NO2-
SMILES:   O=C([O-])c1cc2c([nH]c(C)c2C)cc1
InChI:   InChI=1/C11H11NO2/c1-6-7(2)12-10-4-3-8(11(13)14)5-9(6)10/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)=29.1884 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: 0.018776  Sterimol/B1: 2.00587  Sterimol/B2: 2.37514  Sterimol/B3: 2.37591
  Sterimol/B4: 6.58721  Sterimol/L: 12.2416 
 
 Surface and Volume Properties
  Accessible surface: 384.3  Positive charged surface: 195.592  Negative charged surface: 183.306  Volume: 183.625
  Hydrophobic surface: 266.12  Hydrophilic surface: 118.18
 
 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:


MMs00068030
ASINEX-ZINC00065359