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IBS-ZINC02292320

 MMsINC code: MMs01825370
Type: Neutral
Formula: C14H24O2
SMILES:   O(C(CCC1(C2CC(C1)CC2)C)C)C(=O)C
InChI:   InChI=1/C14H24O2/c1-10(16-11(2)15)6-7-14(3)9-12-4-5-13(14)8-12/h10,12-13H,4-9H2,1-3H3/t10-,12-,13+,14-/m0/s1

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Potential Energy
Epot(MMFF94)=68.3619 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.344 g/mol  logS: -4.77994  SlogP: 3.5445  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.191757  Sterimol/B1: 2.36073  Sterimol/B2: 3.64115  Sterimol/B3: 4.40226
  Sterimol/B4: 6.23538  Sterimol/L: 13.1284 
 
 Surface and Volume Properties
  Accessible surface: 470.391  Positive charged surface: 331.217  Negative charged surface: 139.175  Volume: 246.75
  Hydrophobic surface: 396.064  Hydrophilic surface: 74.327
 
 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.