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NCID-ZINC01598174

 MMsINC code: MMs02251832
Type: Neutral
Formula: C11H17NO
SMILES:   O=C(N)C1(C2CCC(C1)C=C2)CC
InChI:   InChI=1/C11H17NO/c1-2-11(10(12)13)7-8-3-5-9(11)6-4-8/h3,5,8-9H,2,4,6-7H2,1H3,(H2,12,13)/t8-,9+,11-/m1/s1

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Potential Energy
Epot(MMFF94)=48.4063 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.263 g/mol  logS: -2.20469  SlogP: 1.8542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.400101  Sterimol/B1: 2.26916  Sterimol/B2: 3.84264  Sterimol/B3: 3.86598
  Sterimol/B4: 5.59778  Sterimol/L: 9.08842 
 
 Surface and Volume Properties
  Accessible surface: 361.645  Positive charged surface: 263.755  Negative charged surface: 97.8905  Volume: 187.5
  Hydrophobic surface: 242.844  Hydrophilic surface: 118.801
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.