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PUBCHEM-ZINC05765689

 MMsINC code: MMs03379172
Type: Neutral
Formula: C14H22O
SMILES:   O=CC(CC=1C2CC(CC=1)C2(C)C)(C)C
InChI:   InChI=1/C14H22O/c1-13(2,9-15)8-10-5-6-11-7-12(10)14(11,3)4/h5,9,11-12H,6-8H2,1-4H3/t11-,12-/m0/s1

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Potential Energy
Epot(MMFF94)=72.8989 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.329 g/mol  logS: -3.31952  SlogP: 3.594  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.236297  Sterimol/B1: 2.32304  Sterimol/B2: 3.49993  Sterimol/B3: 4.27127
  Sterimol/B4: 5.16711  Sterimol/L: 11.9122 
 
 Surface and Volume Properties
  Accessible surface: 416.055  Positive charged surface: 249.91  Negative charged surface: 108.93  Volume: 229.75
  Hydrophobic surface: 300.855  Hydrophilic surface: 115.2
 
 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.