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PUBCHEM-ZINC05762509

 MMsINC code: MMs03375880
Type: Neutral
Formula: C15H18O4
SMILES:   O1C(O)C23C(C4CC(CC4C=C2C=O)(C)C)(C3)C1=O
InChI:   InChI=1/C15H18O4/c1-13(2)4-8-3-9(6-16)14-7-15(14,10(8)5-13)12(18)19-11(14)17/h3,6,8,10-11,17H,4-5,7H2,1-2H3/t8-,10-,11+,14+,15-/m1/s1

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Potential Energy
Epot(MMFF94)=86.7353 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.305 g/mol  logS: -3.00643  SlogP: 1.4294  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.184101  Sterimol/B1: 2.2096  Sterimol/B2: 4.67359  Sterimol/B3: 4.86765
  Sterimol/B4: 5.33098  Sterimol/L: 11.8617 
 
 Surface and Volume Properties
  Accessible surface: 442.014  Positive charged surface: 296.119  Negative charged surface: 145.896  Volume: 245.875
  Hydrophobic surface: 235.138  Hydrophilic surface: 206.876
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.