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PUBCHEM-ZINC05767185

 MMsINC code: MMs03380048
Type: Neutral
Formula: C20H24O6
SMILES:   O1C2C(C(=C)C1=O)C(OC(=O)\C(=C/CO)\CO)CC(C1C2C(=CC1)C)=C
InChI:   InChI=1/C20H24O6/c1-10-4-5-14-11(2)8-15(25-20(24)13(9-22)6-7-21)17-12(3)19(23)26-18(17)16(10)14/h4,6,14-18,21-22H,2-3,5,7-9H2,1H3/b13-6+/t14-,15+,16-,17+,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.896 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.406 g/mol  logS: -2.47177  SlogP: 1.4493  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.27246  Sterimol/B1: 2.33815  Sterimol/B2: 3.46377  Sterimol/B3: 6.98923
  Sterimol/B4: 7.43004  Sterimol/L: 14.6563 
 
 Surface and Volume Properties
  Accessible surface: 564.594  Positive charged surface: 362.304  Negative charged surface: 202.291  Volume: 341.375
  Hydrophobic surface: 315.266  Hydrophilic surface: 249.328
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.