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NCID-ZINC05665255

 MMsINC code: MMs02485717
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)=182.114 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: 0.146307  Sterimol/B1: 3.31838  Sterimol/B2: 4.42214  Sterimol/B3: 5.33646
  Sterimol/B4: 7.34548  Sterimol/L: 15.0922 
 
 Surface and Volume Properties
  Accessible surface: 579.182  Positive charged surface: 360.209  Negative charged surface: 218.973  Volume: 343.25
  Hydrophobic surface: 380.26  Hydrophilic surface: 198.922
 
 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.