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NCID-ZINC05520582

 MMsINC code: MMs02470341
Type: Neutral
Formula: C15H22O2
SMILES:   O(C(=O)C1C2CC(CC2C=2C1CCC=2)(C)C)C
InChI:   InChI=1/C15H22O2/c1-15(2)7-11-9-5-4-6-10(9)13(12(11)8-15)14(16)17-3/h5,10-13H,4,6-8H2,1-3H3/t10-,11-,12-,13-/m0/s1

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Potential Energy
Epot(MMFF94)=75.9368 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.339 g/mol  logS: -3.90655  SlogP: 3.178  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170381  Sterimol/B1: 2.50463  Sterimol/B2: 4.08713  Sterimol/B3: 4.5377
  Sterimol/B4: 4.99736  Sterimol/L: 12.9329 
 
 Surface and Volume Properties
  Accessible surface: 453.072  Positive charged surface: 354.032  Negative charged surface: 99.0397  Volume: 248.375
  Hydrophobic surface: 381.163  Hydrophilic surface: 71.909
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.