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IBS-ZINC02099981

 MMsINC code: MMs01784743
Type: Neutral
Formula: C12H18O
SMILES:   O=C1CC2C(CC1C)C1CC2CC1
InChI:   InChI=1/C12H18O/c1-7-4-10-8-2-3-9(5-8)11(10)6-12(7)13/h7-11H,2-6H2,1H3/t7-,8+,9-,10+,11+/m1/s1

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Potential Energy
Epot(MMFF94)=68.5037 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.275 g/mol  logS: -3.32712  SlogP: 2.6477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.268799  Sterimol/B1: 3.14188  Sterimol/B2: 3.16513  Sterimol/B3: 3.94003
  Sterimol/B4: 4.89292  Sterimol/L: 10.5621 
 
 Surface and Volume Properties
  Accessible surface: 369.013  Positive charged surface: 260.39  Negative charged surface: 108.622  Volume: 191.375
  Hydrophobic surface: 308.639  Hydrophilic surface: 60.374
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.