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ASINEX-ZINC01723440

 MMsINC code: MMs00255915
Type: Ionized
Formula: C10H10NO2-
SMILES:   O=C([O-])c1ccc(NCC=C)cc1
InChI:   InChI=1/C10H11NO2/c1-2-7-11-9-5-3-8(4-6-9)10(12)13/h2-6,11H,1,7H2,(H,12,13)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.7096 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.195 g/mol  logS: -1.90742  SlogP: 0.648  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0267758  Sterimol/B1: 2.42764  Sterimol/B2: 3.28637  Sterimol/B3: 3.65266
  Sterimol/B4: 3.86428  Sterimol/L: 13.9899 
 
 Surface and Volume Properties
  Accessible surface: 394.691  Positive charged surface: 207.333  Negative charged surface: 187.359  Volume: 175.75
  Hydrophobic surface: 232.774  Hydrophilic surface: 161.917
 
 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:


MMs00255914
ASINEX-ZINC01723440