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PUBCHEM-ZINC05831695

 MMsINC code: MMs03405917
Type: Neutral
Formula: C20H26O7
SMILES:   O1C2C(C(=C)C1=O)C(OC(=O)\C(=C/CO)\C)C\C(=C\CCC1(OC12)CO)\C
InChI:   InChI=1/C20H26O7/c1-11-5-4-7-20(10-22)17(27-20)16-15(13(3)19(24)26-16)14(9-11)25-18(23)12(2)6-8-21/h5-6,14-17,21-22H,3-4,7-10H2,1-2H3/b11-5-,12-6+/t14-,15-,16+,17-,20+/m1/s1

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Potential Energy
Epot(MMFF94)=177.054 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.421 g/mol  logS: -2.17786  SlogP: 1.1947  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.164551  Sterimol/B1: 2.30476  Sterimol/B2: 2.95448  Sterimol/B3: 5.75638
  Sterimol/B4: 9.75502  Sterimol/L: 15.9029 
 
 Surface and Volume Properties
  Accessible surface: 593.926  Positive charged surface: 368.578  Negative charged surface: 225.348  Volume: 354
  Hydrophobic surface: 331.122  Hydrophilic surface: 262.804
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.