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PUBCHEM-ZINC04098099

 MMsINC code: MMs03090793
Type: Neutral
Formula: C20H24O6
SMILES:   O1C2C(C(=C)C1=O)C(OC(=O)\C(=C/C)\C)CC(=C1C2C2(OC2C1)C)CO
InChI:   InChI=1/C20H24O6/c1-5-9(2)18(22)24-13-6-11(8-21)12-7-14-20(4,26-14)16(12)17-15(13)10(3)19(23)25-17/h5,13-17,21H,3,6-8H2,1-2,4H3/b9-5-/t13-,14-,15-,16+,17+,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.392 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.406 g/mol  logS: -2.42075  SlogP: 1.8322  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.373821  Sterimol/B1: 4.61608  Sterimol/B2: 4.86837  Sterimol/B3: 5.39676
  Sterimol/B4: 6.85978  Sterimol/L: 14.0748 
 
 Surface and Volume Properties
  Accessible surface: 570.692  Positive charged surface: 350.459  Negative charged surface: 220.233  Volume: 337.875
  Hydrophobic surface: 375.857  Hydrophilic surface: 194.835
 
 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.