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CHEMBRIDGE-ZINC02819980

 MMsINC code: MMs00718624
Type: Ionized
Formula: C14H8NO3-
SMILES:   O(c1ccc(cc1)C#N)c1ccc(cc1)C(=O)[O-]
InChI:   InChI=1/C14H9NO3/c15-9-10-1-5-12(6-2-10)18-13-7-3-11(4-8-13)14(16)17/h1-8H,(H,16,17)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.7555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.222 g/mol  logS: -3.74837  SlogP: 1.71408  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0938382  Sterimol/B1: 2.21239  Sterimol/B2: 2.97108  Sterimol/B3: 4.2205
  Sterimol/B4: 4.60485  Sterimol/L: 15.482 
 
 Surface and Volume Properties
  Accessible surface: 457.598  Positive charged surface: 210.373  Negative charged surface: 247.225  Volume: 221.375
  Hydrophobic surface: 286.723  Hydrophilic surface: 170.875
 
 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:


MMs00718623
CHEMBRIDGE-ZINC02819980