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NCID-ZINC05757744

 MMsINC code: MMs02494182
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-/m0/s1

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Potential Energy
Epot(MMFF94)=550.369 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: 0.221458  Sterimol/B1: 2.87369  Sterimol/B2: 4.33882  Sterimol/B3: 4.93194
  Sterimol/B4: 4.93536  Sterimol/L: 11.7474 
 
 Surface and Volume Properties
  Accessible surface: 440.908  Positive charged surface: 312.357  Negative charged surface: 126.609  Volume: 247.375
  Hydrophobic surface: 288.751  Hydrophilic surface: 152.157
 
 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.