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PUBCHEM-ZINC05954948

 MMsINC code: MMs03458782
Type: Neutral
Formula: C20H18O7
SMILES:   OC1(CC(O)c2c(C1O)c(O)c1c(c2)C(=O)c2c(cccc2O)C1=O)CC
InChI:   InChI=1/C20H18O7/c1-2-20(27)7-12(22)9-6-10-14(18(25)15(9)19(20)26)16(23)8-4-3-5-11(21)13(8)17(10)24/h3-6,12,19,21-22,25-27H,2,7H2,1H3/t12-,19+,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.757 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.357 g/mol  logS: -3.38019  SlogP: 1.6758  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0340267  Sterimol/B1: 3.25945  Sterimol/B2: 3.31734  Sterimol/B3: 4.29982
  Sterimol/B4: 4.43726  Sterimol/L: 17.2599 
 
 Surface and Volume Properties
  Accessible surface: 550.994  Positive charged surface: 350.305  Negative charged surface: 200.69  Volume: 321.125
  Hydrophobic surface: 308.89  Hydrophilic surface: 242.104
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.