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ENAMINE-ZINC03217914

 MMsINC code: MMs01311418
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)=50.3314 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: 0.0531647  Sterimol/B1: 2.7894  Sterimol/B2: 2.94051  Sterimol/B3: 3.17474
  Sterimol/B4: 5.37352  Sterimol/L: 11.7089 
 
 Surface and Volume Properties
  Accessible surface: 377.614  Positive charged surface: 204.112  Negative charged surface: 173.503  Volume: 165.625
  Hydrophobic surface: 246.392  Hydrophilic surface: 131.222
 
 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