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PUBCHEM-ZINC05454772

 MMsINC code: MMs03274082
Type: Neutral
Formula: C15H18O4
SMILES:   O1C(O)C23C(C2)(CC2CC(CC2=C3C=O)(C)C)C1=O
InChI:   InChI=1/C15H18O4/c1-13(2)3-8-4-14-7-15(14,12(18)19-11(14)17)10(6-16)9(8)5-13/h6,8,12,18H,3-5,7H2,1-2H3/t8-,12+,14+,15+/m0/s1

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Potential Energy
Epot(MMFF94)=65.9975 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.305 g/mol  logS: -2.82161  SlogP: 1.5735  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.1775  Sterimol/B1: 2.26811  Sterimol/B2: 4.28634  Sterimol/B3: 4.79562
  Sterimol/B4: 4.92513  Sterimol/L: 11.9343 
 
 Surface and Volume Properties
  Accessible surface: 446.75  Positive charged surface: 295.613  Negative charged surface: 151.137  Volume: 248.75
  Hydrophobic surface: 238.156  Hydrophilic surface: 208.594
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.