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NCID-ZINC01612490

 MMsINC code: MMs02262854
Type: Neutral
Formula: C15H22O4
SMILES:   O1C23OC4C1(CO)C(CC4O)(C)C2(CCC(=C3)C)C
InChI:   InChI=1/C15H22O4/c1-9-4-5-12(2)13(3)7-10(17)11-14(13,8-16)19-15(12,6-9)18-11/h6,10-11,16-17H,4-5,7-8H2,1-3H3/t10-,11-,12+,13-,14-,15-/m1/s1

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Potential Energy
Epot(MMFF94)=177.071 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.337 g/mol  logS: -2.11339  SlogP: 1.3601  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.315181  Sterimol/B1: 3.06141  Sterimol/B2: 3.47491  Sterimol/B3: 5.17268
  Sterimol/B4: 5.5513  Sterimol/L: 11.8457 
 
 Surface and Volume Properties
  Accessible surface: 441.991  Positive charged surface: 320.016  Negative charged surface: 121.975  Volume: 254.25
  Hydrophobic surface: 285.773  Hydrophilic surface: 156.218
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.