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PUBCHEM-ZINC06031124

 MMsINC code: MMs03503657
Type: Neutral
Formula: C15H22O2
SMILES:   OC(=O)C=1CCC23C=1CC(CCC2C)C3(C)C
InChI:   InChI=1/C15H22O2/c1-9-4-5-10-8-12-11(13(16)17)6-7-15(9,12)14(10,2)3/h9-10H,4-8H2,1-3H3,(H,16,17)/t9-,10+,15-/m1/s1

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Potential Energy
Epot(MMFF94)=91.4705 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.339 g/mol  logS: -5.09122  SlogP: 3.6238  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.468879  Sterimol/B1: 2.24098  Sterimol/B2: 3.77948  Sterimol/B3: 4.61603
  Sterimol/B4: 6.33637  Sterimol/L: 11.1916 
 
 Surface and Volume Properties
  Accessible surface: 417.116  Positive charged surface: 293.557  Negative charged surface: 123.559  Volume: 238.875
  Hydrophobic surface: 278.266  Hydrophilic surface: 138.85
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03503658
PUBCHEM-ZINC06031124