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NCID-ZINC05809599

 MMsINC code: MMs02499383
Type: Neutral
Formula: C25H24O12
SMILES:   O1C(C(C(OC)=O)C(C(=O)c2cc3OCOc3cc2)(C(OC)=O)C1=O)c1cc(OC)c(O
C)c(OC)c1
InChI:   InChI=1/C25H24O12/c1-30-16-9-13(10-17(31-2)20(16)32-3)19-18(22(27)33-4)25(23(28)34-5,24(29)37-19)21(26)12-6-7-14-15(8-12)36-11-35-14/h6-10,18-19H,11H2,1-5H3/t18-,19-,25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.381 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 516.455 g/mol  logS: -4.3248  SlogP: 1.966  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.187714  Sterimol/B1: 2.27861  Sterimol/B2: 4.68263  Sterimol/B3: 7.50931
  Sterimol/B4: 7.88749  Sterimol/L: 17.3232 
 
 Surface and Volume Properties
  Accessible surface: 729.904  Positive charged surface: 559.613  Negative charged surface: 170.291  Volume: 442.625
  Hydrophobic surface: 553.666  Hydrophilic surface: 176.238
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.