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AURORAFEINCHEMIE-ZINC03945003

 MMsINC code: MMs00458172
Type: Neutral
Formula: C12H15NO2
SMILES:   O=C1C2=C(NC(=O)C=C2C)CC(C1)(C)C
InChI:   InChI=1/C12H15NO2/c1-7-4-10(15)13-8-5-12(2,3)6-9(14)11(7)8/h4H,5-6H2,1-3H3,(H,13,15)

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Potential Energy
Epot(MMFF94)=49.2281 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.257 g/mol  logS: -2.80537  SlogP: 1.7057  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.134574  Sterimol/B1: 2.57866  Sterimol/B2: 3.27819  Sterimol/B3: 3.55001
  Sterimol/B4: 6.50445  Sterimol/L: 11.0464 
 
 Surface and Volume Properties
  Accessible surface: 387.871  Positive charged surface: 240.638  Negative charged surface: 147.233  Volume: 204.25
  Hydrophobic surface: 258.031  Hydrophilic surface: 129.84
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.