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PUBCHEM-ZINC05767514

 MMsINC code: MMs03380245
Type: Neutral
Formula: C15H22O5
SMILES:   O1C2C(=C)C(C)(C(O)C2O)C2(CC(O)C(=CC12)C)CO
InChI:   InChI=1/C15H22O5/c1-7-4-10-15(6-16,5-9(7)17)14(3)8(2)12(20-10)11(18)13(14)19/h4,9-13,16-19H,2,5-6H2,1,3H3/t9-,10+,11-,12-,13+,14+,15+/m0/s1

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Potential Energy
Epot(MMFF94)=133.575 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.336 g/mol  logS: -0.50904  SlogP: -0.2587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.318987  Sterimol/B1: 3.67614  Sterimol/B2: 3.95227  Sterimol/B3: 4.61964
  Sterimol/B4: 5.33438  Sterimol/L: 11.4682 
 
 Surface and Volume Properties
  Accessible surface: 451.352  Positive charged surface: 332.575  Negative charged surface: 118.776  Volume: 262.5
  Hydrophobic surface: 243.736  Hydrophilic surface: 207.616
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.