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NCID-ZINC05052633

 MMsINC code: MMs02434032
Type: Neutral
Formula: C11H16O2
SMILES:   OC(=O)\C=C/1\C2CC(CC2)C\1(C)C
InChI:   InChI=1/C11H16O2/c1-11(2)8-4-3-7(5-8)9(11)6-10(12)13/h6-8H,3-5H2,1-2H3,(H,12,13)/b9-6-/t7-,8+/m1/s1

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Potential Energy
Epot(MMFF94)=81.882 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.247 g/mol  logS: -3.63065  SlogP: 2.4535  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.346747  Sterimol/B1: 2.13928  Sterimol/B2: 2.95676  Sterimol/B3: 5.08283
  Sterimol/B4: 5.15168  Sterimol/L: 10.6375 
 
 Surface and Volume Properties
  Accessible surface: 361.112  Positive charged surface: 253.117  Negative charged surface: 107.996  Volume: 185.5
  Hydrophobic surface: 255.202  Hydrophilic surface: 105.91
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.