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PUBCHEM-ZINC01020740

 MMsINC code: MMs02758892
Type: Neutral
Formula: C10H9NO3
SMILES:   O1CC(=O)N(c2c1cccc2)C(=O)C
InChI:   InChI=1/C10H9NO3/c1-7(12)11-8-4-2-3-5-9(8)14-6-10(11)13/h2-5H,6H2,1H3

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Potential Energy
Epot(MMFF94)=72.7185 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.186 g/mol  logS: -2.07487  SlogP: 0.9585  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0340483  Sterimol/B1: 2.36805  Sterimol/B2: 2.92712  Sterimol/B3: 3.02793
  Sterimol/B4: 5.70706  Sterimol/L: 10.9775 
 
 Surface and Volume Properties
  Accessible surface: 349.403  Positive charged surface: 213.897  Negative charged surface: 135.506  Volume: 171.25
  Hydrophobic surface: 280.484  Hydrophilic surface: 68.919
 
 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.