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PUBCHEM-ZINC05735126

 MMsINC code: MMs03365182
Type: Neutral
Formula: C12H15NO2
SMILES:   OC(CNC(=O)\C=C/c1ccccc1)C
InChI:   InChI=1/C12H15NO2/c1-10(14)9-13-12(15)8-7-11-5-3-2-4-6-11/h2-8,10,14H,9H2,1H3,(H,13,15)/b8-7-/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=57.2369 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.257 g/mol  logS: -2.1615  SlogP: 1.1968  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0624122  Sterimol/B1: 2.88864  Sterimol/B2: 3.01389  Sterimol/B3: 3.19924
  Sterimol/B4: 5.67857  Sterimol/L: 13.8086 
 
 Surface and Volume Properties
  Accessible surface: 442.799  Positive charged surface: 286.499  Negative charged surface: 156.3  Volume: 212.625
  Hydrophobic surface: 345.495  Hydrophilic surface: 97.304
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.