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NCID-ZINC06019123

 MMsINC code: MMs02517832
Type: Neutral
Formula: C15H22O2
SMILES:   OC12C(C=3C(C1)CCC=3C=O)C(CC2C)(C)C
InChI:   InChI=1/C15H22O2/c1-9-6-14(2,3)13-12-10(7-15(9,13)17)4-5-11(12)8-16/h8-10,13,17H,4-7H2,1-3H3/t9-,10-,13-,15-/m0/s1

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Potential Energy
Epot(MMFF94)=98.459 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.339 g/mol  logS: -2.34146  SlogP: 2.7089  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.210456  Sterimol/B1: 3.14801  Sterimol/B2: 3.23432  Sterimol/B3: 4.03979
  Sterimol/B4: 5.65903  Sterimol/L: 11.1034 
 
 Surface and Volume Properties
  Accessible surface: 424.764  Positive charged surface: 303.87  Negative charged surface: 120.894  Volume: 244.5
  Hydrophobic surface: 293.026  Hydrophilic surface: 131.738
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.