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PUBCHEM-ZINC05765351

 MMsINC code: MMs03378943
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-/m1/s1

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Potential Energy
Epot(MMFF94)=74.7608 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: 0.235633  Sterimol/B1: 2.32811  Sterimol/B2: 3.67751  Sterimol/B3: 3.82233
  Sterimol/B4: 5.46245  Sterimol/L: 12.2944 
 
 Surface and Volume Properties
  Accessible surface: 418.737  Positive charged surface: 248.75  Negative charged surface: 111.445  Volume: 230.875
  Hydrophobic surface: 302.404  Hydrophilic surface: 116.333
 
 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.