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PUBCHEM-ZINC06067083

 MMsINC code: MMs03519991
Type: Neutral
Formula: C15H22O5
SMILES:   O1C2C(CC3C(CC(O)C3(O)C)=C(C)C2O)C(C)C1=O
InChI:   InChI=1/C15H22O5/c1-6-8-5-11(16)15(3,19)10(8)4-9-7(2)14(18)20-13(9)12(6)17/h7,9-13,16-17,19H,4-5H2,1-3H3/t7-,9+,10+,11+,12+,13-,15-/m0/s1

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Potential Energy
Epot(MMFF94)=146.722 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.336 g/mol  logS: -0.69737  SlogP: 0.377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160172  Sterimol/B1: 2.20237  Sterimol/B2: 3.52715  Sterimol/B3: 3.73155
  Sterimol/B4: 7.91452  Sterimol/L: 11.8594 
 
 Surface and Volume Properties
  Accessible surface: 460.072  Positive charged surface: 321.115  Negative charged surface: 138.957  Volume: 260.125
  Hydrophobic surface: 250.24  Hydrophilic surface: 209.832
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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.