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ASINEX-ZINC00362993

 MMsINC code: MMs00124501
Type: Ionized
Formula: C14H12NO2-
SMILES:   O=C([O-])c1ccc(cc1)-c1ncc(cc1)CC
InChI:   InChI=1/C14H13NO2/c1-2-10-3-8-13(15-9-10)11-4-6-12(7-5-11)14(16)17/h3-9H,2H2,1H3,(H,16,17)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.4637 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.255 g/mol  logS: -3.42746  SlogP: 1.67447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0271769  Sterimol/B1: 2.34986  Sterimol/B2: 3.27201  Sterimol/B3: 3.60368
  Sterimol/B4: 4.11853  Sterimol/L: 15.79 
 
 Surface and Volume Properties
  Accessible surface: 452.695  Positive charged surface: 244.738  Negative charged surface: 202.749  Volume: 224.5
  Hydrophobic surface: 326.877  Hydrophilic surface: 125.818
 
 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:


MMs00124500
ASINEX-ZINC00362993