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NCID-ZINC04787304

 MMsINC code: MMs02406163
Type: Neutral
Formula: C11H18O
SMILES:   O=C1CC2C(CC1C)CCCC2
InChI:   InChI=1/C11H18O/c1-8-6-9-4-2-3-5-10(9)7-11(8)12/h8-10H,2-7H2,1H3/t8-,9+,10+/m0/s1

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Potential Energy
Epot(MMFF94)=18.5047 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.264 g/mol  logS: -2.91394  SlogP: 2.7918  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119031  Sterimol/B1: 2.80987  Sterimol/B2: 3.11949  Sterimol/B3: 3.47469
  Sterimol/B4: 4.79851  Sterimol/L: 11.2807 
 
 Surface and Volume Properties
  Accessible surface: 366.646  Positive charged surface: 280.362  Negative charged surface: 86.2839  Volume: 183.625
  Hydrophobic surface: 310.913  Hydrophilic surface: 55.733
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.