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PUBCHEM-ZINC05497701

 MMsINC code: MMs03287070
Type: Neutral
Formula: C15H22O3
SMILES:   O1CC12C1OC3C=C(CCC3(C)C2(CC1O)C)C
InChI:   InChI=1/C15H22O3/c1-9-4-5-13(2)11(6-9)18-12-10(16)7-14(13,3)15(12)8-17-15/h6,10-12,16H,4-5,7-8H2,1-3H3/t10-,11-,12-,13+,14-,15-/m1/s1

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Potential Energy
Epot(MMFF94)=120.746 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.338 g/mol  logS: -2.25997  SlogP: 2.0401  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.292744  Sterimol/B1: 3.36686  Sterimol/B2: 4.34261  Sterimol/B3: 4.53278
  Sterimol/B4: 4.53298  Sterimol/L: 11.3802 
 
 Surface and Volume Properties
  Accessible surface: 432.273  Positive charged surface: 291.161  Negative charged surface: 141.112  Volume: 248.25
  Hydrophobic surface: 320.124  Hydrophilic surface: 112.149
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.