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NCID-ZINC05742415

 MMsINC code: MMs02493460
Type: Neutral
Formula: C15H22O2
SMILES:   O=C1CC23C(C1(C)C)C(=O)CC(C2)(CCC3)C
InChI:   InChI=1/C15H22O2/c1-13(2)11(17)8-15-6-4-5-14(3,9-15)7-10(16)12(13)15/h12H,4-9H2,1-3H3/t12-,14-,15+/m1/s1

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Potential Energy
Epot(MMFF94)=122.665 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.339 g/mol  logS: -3.10886  SlogP: 3.1411  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.332102  Sterimol/B1: 2.76663  Sterimol/B2: 3.30312  Sterimol/B3: 4.43233
  Sterimol/B4: 5.47271  Sterimol/L: 11.3041 
 
 Surface and Volume Properties
  Accessible surface: 410.792  Positive charged surface: 276.367  Negative charged surface: 134.425  Volume: 236.25
  Hydrophobic surface: 303.104  Hydrophilic surface: 107.688
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.