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NCID-ZINC05369654

 MMsINC code: MMs02455670
Type: Neutral
Formula: C15H24O2
SMILES:   O(CC)C=1CC(C)C(CC=C(C)C)(C)C(=O)C=1
InChI:   InChI=1/C15H24O2/c1-6-17-13-9-12(4)15(5,14(16)10-13)8-7-11(2)3/h7,10,12H,6,8-9H2,1-5H3/t12-,15-/m0/s1

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Potential Energy
Epot(MMFF94)=76.328 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.355 g/mol  logS: -3.21318  SlogP: 3.8783  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.162462  Sterimol/B1: 2.67193  Sterimol/B2: 3.79625  Sterimol/B3: 4.05737
  Sterimol/B4: 5.84812  Sterimol/L: 14.4436 
 
 Surface and Volume Properties
  Accessible surface: 484.673  Positive charged surface: 335.473  Negative charged surface: 149.2  Volume: 259.5
  Hydrophobic surface: 395.367  Hydrophilic surface: 89.306
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.