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ENAMINE-ZINC03217914

 MMsINC code: MMs01311417
Type: Tautomer
Formula: C9H8NO3-
SMILES:   O(\N=C\c1ccccc1)CC(=O)[O-]
InChI:   InChI=1/C9H9NO3/c11-9(12)7-13-10-6-8-4-2-1-3-5-8/h1-6H,7H2,(H,11,12)/p-1/b10-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.6955 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.167 g/mol  logS: -1.87483  SlogP: -0.213  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0187996  Sterimol/B1: 2.94873  Sterimol/B2: 2.95556  Sterimol/B3: 3.53244
  Sterimol/B4: 4.22212  Sterimol/L: 13.5423 
 
 Surface and Volume Properties
  Accessible surface: 391.271  Positive charged surface: 209.47  Negative charged surface: 181.801  Volume: 167.125
  Hydrophobic surface: 258.271  Hydrophilic surface: 133
 
 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:


MMs01311416
ENAMINE-ZINC03217914