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NCID-ZINC06009840

 MMsINC code: MMs02516559
Type: Neutral
Formula: C25H26O13
SMILES:   O1C(CO)C(O)C(O)C(O)C1Oc1cc2OC3=C(c4cc(OC)c(OC)cc4OC3O)C(=O)c
2cc1OC
InChI:   InChI=1/C25H26O13/c1-32-13-4-9-11(6-15(13)34-3)36-24(31)23-18(9)19(27)10-5-14(33-2)16(7-12(10)35-23)37-25-22(30)21(29)20(28)17(8-26)38-25/h4-7,17,20-22,24-26,28-31H,8H2,1-3H3/t17-,20+,21+,22-,24-,25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=191.531 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 534.47 g/mol  logS: -3.99906  SlogP: -0.4117  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0458751  Sterimol/B1: 2.36492  Sterimol/B2: 3.92312  Sterimol/B3: 4.18575
  Sterimol/B4: 10.5826  Sterimol/L: 20.7911 
 
 Surface and Volume Properties
  Accessible surface: 790.926  Positive charged surface: 607.896  Negative charged surface: 183.03  Volume: 449.125
  Hydrophobic surface: 505.877  Hydrophilic surface: 285.049
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 12  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.