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NCID-ZINC05833631

 MMsINC code: MMs02504153
Type: Neutral
Formula: C25H20O9
SMILES:   O1c2cc(O)c3c(OC(=CC3=O)c3ccc(O)cc3)c2OC(CO)C1c1cc(OC)c(O)cc1
InChI:   InChI=1/C25H20O9/c1-31-19-8-13(4-7-15(19)28)23-21(11-26)34-24-20(33-23)10-17(30)22-16(29)9-18(32-25(22)24)12-2-5-14(27)6-3-12/h2-10,21,23,26-28,30H,11H2,1H3/t21-,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=159.954 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 464.426 g/mol  logS: -5.32798  SlogP: 3.3971  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0472386  Sterimol/B1: 2.22181  Sterimol/B2: 3.35117  Sterimol/B3: 5.90481
  Sterimol/B4: 8.9845  Sterimol/L: 19.1039 
 
 Surface and Volume Properties
  Accessible surface: 719.624  Positive charged surface: 468.462  Negative charged surface: 251.162  Volume: 401.875
  Hydrophobic surface: 472.049  Hydrophilic surface: 247.575
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 8  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: 0
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Ions/Tautomers related molecules: no related molecules available.