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ENAMINE-ZINC03426869

 MMsINC code: MMs01435108
Type: Neutral
Formula: C9H6NO3-
SMILES:   O(CC#N)c1ccc(cc1)C(=O)[O-]
InChI:   InChI=1/C9H7NO3/c10-5-6-13-8-3-1-7(2-4-8)9(11)12/h1-4H,6H2,(H,11,12)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.6697 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.151 g/mol  logS: -2.04248  SlogP: -0.047516  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0114121  Sterimol/B1: 2.38149  Sterimol/B2: 2.38199  Sterimol/B3: 2.7082
  Sterimol/B4: 4.8834  Sterimol/L: 13.4743 
 
 Surface and Volume Properties
  Accessible surface: 362.189  Positive charged surface: 171.046  Negative charged surface: 191.143  Volume: 160.625
  Hydrophobic surface: 173.685  Hydrophilic surface: 188.504
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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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Ions/Tautomers related molecules


MMs01435109
ENAMINE-ZINC03426869