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INDOFINE-ZINC04349438

 MMsINC code: MMs02092013
Type: Neutral
Formula: C21H20O11
SMILES:   O1C(CO)C(O)C(O)C(O)C1OC1=C(Oc2c(C1=O)c(O)cc(O)c2)c1ccc(O)cc1
InChI:   InChI=1/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15+,17-,18+,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=169.227 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.38 g/mol  logS: -2.9111  SlogP: -0.4362  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.11008  Sterimol/B1: 2.41638  Sterimol/B2: 4.12381  Sterimol/B3: 4.79239
  Sterimol/B4: 9.78137  Sterimol/L: 14.4718 
 
 Surface and Volume Properties
  Accessible surface: 631.243  Positive charged surface: 446.769  Negative charged surface: 184.475  Volume: 372.875
  Hydrophobic surface: 325.372  Hydrophilic surface: 305.871
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 10  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.