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PUBCHEM-ZINC05762444

 MMsINC code: MMs03375811
Type: Neutral
Formula: C15H18O5
SMILES:   O1C(O)C23C(C4CC(CC4(O)C=C2C=O)(C)C)(C3)C1=O
InChI:   InChI=1/C15H18O5/c1-12(2)4-9-13(19,6-12)3-8(5-16)14-7-15(9,14)11(18)20-10(14)17/h3,5,9-10,17,19H,4,6-7H2,1-2H3/t9-,10+,13+,14+,15-/m1/s1

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Potential Energy
Epot(MMFF94)=75.227 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.304 g/mol  logS: -1.79361  SlogP: 0.5443  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.213266  Sterimol/B1: 2.28641  Sterimol/B2: 4.60402  Sterimol/B3: 5.15548
  Sterimol/B4: 5.45332  Sterimol/L: 11.7559 
 
 Surface and Volume Properties
  Accessible surface: 450.269  Positive charged surface: 303.593  Negative charged surface: 146.676  Volume: 253.625
  Hydrophobic surface: 217.357  Hydrophilic surface: 232.912
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.