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NCID-ZINC01698246

 MMsINC code: MMs02328582
Type: Neutral
Formula: C11H16O
SMILES:   O=C1C2C3CCCC2C3(CC1)C
InChI:   InChI=1/C11H16O/c1-11-6-5-9(12)10-7(11)3-2-4-8(10)11/h7-8,10H,2-6H2,1H3/t7-,8+,10-,11+

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Potential Energy
Epot(MMFF94)=57.0018 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.248 g/mol  logS: -2.8119  SlogP: 2.4017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.339183  Sterimol/B1: 2.05527  Sterimol/B2: 3.50436  Sterimol/B3: 3.71874
  Sterimol/B4: 6.40225  Sterimol/L: 9.94781 
 
 Surface and Volume Properties
  Accessible surface: 343.54  Positive charged surface: 208.591  Negative charged surface: 93.3552  Volume: 172.75
  Hydrophobic surface: 283.986  Hydrophilic surface: 59.554
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.