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PUBCHEM-ZINC05767535

 MMsINC code: MMs03380262
Type: Neutral
Formula: C15H22O4
SMILES:   O1CC12C1OC3C=C(CC(O)C3(C)C2(C)C(O)C1)C
InChI:   InChI=1/C15H22O4/c1-8-4-9(16)13(2)11(5-8)19-12-6-10(17)14(13,3)15(12)7-18-15/h5,9-12,16-17H,4,6-7H2,1-3H3/t9-,10-,11-,12-,13+,14-,15-/m1/s1

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Potential Energy
Epot(MMFF94)=116.664 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.337 g/mol  logS: -1.54221  SlogP: 1.0109  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.287991  Sterimol/B1: 3.67666  Sterimol/B2: 3.70075  Sterimol/B3: 4.36184
  Sterimol/B4: 5.11733  Sterimol/L: 11.4163 
 
 Surface and Volume Properties
  Accessible surface: 435.641  Positive charged surface: 301.686  Negative charged surface: 133.955  Volume: 253.75
  Hydrophobic surface: 297.865  Hydrophilic surface: 137.776
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.