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NCID-ZINC01667455

 MMsINC code: MMs02303622
Type: Neutral
Formula: C20H22O7
SMILES:   O1CC(Cc2cc(OC)c(O)cc2)C(O)(Cc2cc(OC)c(O)cc2)C1=O
InChI:   InChI=1/C20H22O7/c1-25-17-8-12(3-5-15(17)21)7-14-11-27-19(23)20(14,24)10-13-4-6-16(22)18(9-13)26-2/h3-6,8-9,14,21-22,24H,7,10-11H2,1-2H3/t14-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.338 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.389 g/mol  logS: -3.05694  SlogP: 1.80424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0637141  Sterimol/B1: 2.54415  Sterimol/B2: 3.18218  Sterimol/B3: 4.35411
  Sterimol/B4: 7.17749  Sterimol/L: 17.4366 
 
 Surface and Volume Properties
  Accessible surface: 607.276  Positive charged surface: 424.653  Negative charged surface: 182.623  Volume: 341.375
  Hydrophobic surface: 423.393  Hydrophilic surface: 183.883
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.