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NCID-ZINC05273635

 MMsINC code: MMs02450749
Type: Neutral
Formula: C21H20O9
SMILES:   O1C(C(O)C(O)C(O)C1CO)c1c2OC=C(C(=O)c2ccc1O)c1ccc(O)cc1
InChI:   InChI=1/C21H20O9/c22-7-14-17(26)18(27)19(28)21(30-14)15-13(24)6-5-11-16(25)12(8-29-20(11)15)9-1-3-10(23)4-2-9/h1-6,8,14,17-19,21-24,26-28H,7H2/t14-,17+,18+,19-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=157.55 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.382 g/mol  logS: -2.99026  SlogP: 0.3244  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0784485  Sterimol/B1: 3.72575  Sterimol/B2: 4.46896  Sterimol/B3: 4.55861
  Sterimol/B4: 5.90668  Sterimol/L: 17.7574 
 
 Surface and Volume Properties
  Accessible surface: 631.968  Positive charged surface: 405.872  Negative charged surface: 226.096  Volume: 354.75
  Hydrophobic surface: 362.083  Hydrophilic surface: 269.885
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 8  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.