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ASINEX-ZINC00338234

 MMsINC code: MMs00120633
Type: Ionized
Formula: C14H12NO2-
SMILES:   O=C([O-])c1c2CCCc2nc2c1cc(cc2)C
InChI:   InChI=1/C14H13NO2/c1-8-5-6-12-10(7-8)13(14(16)17)9-3-2-4-11(9)15-12/h5-7H,2-4H2,1H3,(H,16,17)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.8267 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.255 g/mol  logS: -3.25078  SlogP: 1.39536  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0322994  Sterimol/B1: 2.77087  Sterimol/B2: 2.88252  Sterimol/B3: 4.50389
  Sterimol/B4: 5.02513  Sterimol/L: 13.1633 
 
 Surface and Volume Properties
  Accessible surface: 428.885  Positive charged surface: 245.154  Negative charged surface: 178.406  Volume: 215.125
  Hydrophobic surface: 334.033  Hydrophilic surface: 94.852
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs00120632
ASINEX-ZINC00338234