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ENAMINE-ZINC03426869

 MMsINC code: MMs01435109
Type: Tautomer
Formula: C9H7NO3
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)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.7116 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.159 g/mol  logS: -1.78203  SlogP: 1.28718  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00985022  Sterimol/B1: 2.37309  Sterimol/B2: 2.37601  Sterimol/B3: 2.66766
  Sterimol/B4: 4.88281  Sterimol/L: 13.6041 
 
 Surface and Volume Properties
  Accessible surface: 367.526  Positive charged surface: 201.567  Negative charged surface: 165.959  Volume: 161.875
  Hydrophobic surface: 170.259  Hydrophilic surface: 197.267
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  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:


MMs01435108
ENAMINE-ZINC03426869