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CHEMBRIDGE-ZINC04947991

 MMsINC code: MMs00812584
Type: Neutral
Formula: C12H17NO
SMILES:   O=C(NC=1CC2CC(CC(C=1)C2)=C)C
InChI:   InChI=1/C12H17NO/c1-8-3-10-5-11(4-8)7-12(6-10)13-9(2)14/h6,10-11H,1,3-5,7H2,2H3,(H,13,14)/t10-,11+/m1/s1

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Potential Energy
Epot(MMFF94)=47.3522 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.274 g/mol  logS: -2.07948  SlogP: 2.3826  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.266071  Sterimol/B1: 3.84524  Sterimol/B2: 3.99192  Sterimol/B3: 4.12097
  Sterimol/B4: 4.2402  Sterimol/L: 11.3371 
 
 Surface and Volume Properties
  Accessible surface: 400.055  Positive charged surface: 285.305  Negative charged surface: 114.75  Volume: 202.75
  Hydrophobic surface: 314.809  Hydrophilic surface: 85.246
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.