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PUBCHEM-ZINC05832053

 MMsINC code: MMs03406048
Type: Neutral
Formula: C20H26O6
SMILES:   O1C\2CC(O)C1(CC(OC(=O)\C(=C/C)\C)C1C(OC(=O)C1=C)\C=C/2\C)C
InChI:   InChI=1/C20H26O6/c1-6-10(2)18(22)25-15-9-20(5)16(21)8-13(26-20)11(3)7-14-17(15)12(4)19(23)24-14/h6-7,13-17,21H,4,8-9H2,1-3,5H3/b10-6-,11-7+/t13-,14-,15-,16-,17+,20-/m1/s1

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Potential Energy
Epot(MMFF94)=203.621 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.422 g/mol  logS: -3.1529  SlogP: 2.2207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.401326  Sterimol/B1: 2.52708  Sterimol/B2: 3.29356  Sterimol/B3: 6.25105
  Sterimol/B4: 8.18717  Sterimol/L: 12.3637 
 
 Surface and Volume Properties
  Accessible surface: 554.749  Positive charged surface: 348.215  Negative charged surface: 206.534  Volume: 343.625
  Hydrophobic surface: 347.807  Hydrophilic surface: 206.942
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.