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ASINEX-ZINC04553619

 MMsINC code: MMs00351940
Type: Ionized
Formula: C12H12NO2-
SMILES:   O=C([O-])c1[nH]c2c(cc(cc2)C)c1CC
InChI:   InChI=1/C12H13NO2/c1-3-8-9-6-7(2)4-5-10(9)13-11(8)12(14)15/h4-6,13H,3H2,1-2H3,(H,14,15)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.1292 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.233 g/mol  logS: -3.20716  SlogP: 1.40219  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0527671  Sterimol/B1: 2.14562  Sterimol/B2: 2.43796  Sterimol/B3: 3.44239
  Sterimol/B4: 6.70704  Sterimol/L: 11.9831 
 
 Surface and Volume Properties
  Accessible surface: 407.921  Positive charged surface: 232.499  Negative charged surface: 170.303  Volume: 199.75
  Hydrophobic surface: 282.321  Hydrophilic surface: 125.6
 
 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:


MMs00351939
ASINEX-ZINC04553619