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PUBCHEM-ZINC05816848

 MMsINC code: MMs03395944
Type: Neutral
Formula: C12H13NO2
SMILES:   O(\N=C(\C=C\c1ccccc1)/C)C(=O)C
InChI:   InChI=1/C12H13NO2/c1-10(13-15-11(2)14)8-9-12-6-4-3-5-7-12/h3-9H,1-2H3/b9-8+,13-10-

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Potential Energy
Epot(MMFF94)=79.7426 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.241 g/mol  logS: -2.73366  SlogP: 2.6388  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0118577  Sterimol/B1: 1.969  Sterimol/B2: 2.17015  Sterimol/B3: 2.57942
  Sterimol/B4: 7.56962  Sterimol/L: 13.7341 
 
 Surface and Volume Properties
  Accessible surface: 451.416  Positive charged surface: 247.399  Negative charged surface: 204.017  Volume: 207.5
  Hydrophobic surface: 383.313  Hydrophilic surface: 68.103
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.