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PUBCHEM-ZINC03074058

 MMsINC code: MMs02989656
Type: Neutral
Formula: C11H7NO3
SMILES:   o1cccc1C(=O)N=C1C=CC(=O)C=C1
InChI:   InChI=1/C11H7NO3/c13-9-5-3-8(4-6-9)12-11(14)10-2-1-7-15-10/h1-7H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.1097 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.181 g/mol  logS: -3.41527  SlogP: 1.5559  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0534774  Sterimol/B1: 2.52901  Sterimol/B2: 3.68885  Sterimol/B3: 3.69354
  Sterimol/B4: 3.97342  Sterimol/L: 13.439 
 
 Surface and Volume Properties
  Accessible surface: 396.935  Positive charged surface: 174.768  Negative charged surface: 222.168  Volume: 182.375
  Hydrophobic surface: 286.776  Hydrophilic surface: 110.159
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules: no related molecules available.