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NCID-ZINC05812460

 MMsINC code: MMs02501585
Type: Ionized
Formula: C25H19O9-3
SMILES:   Oc1c(cc(cc1C)C(c1cc(C(=O)[O-])c(O)c(c1)C)c1cc(C(=O)[O-])c(O)
c(c1)C)C(=O)[O-]
InChI:   InChI=1/C25H22O9/c1-10-4-13(7-16(20(10)26)23(29)30)19(14-5-11(2)21(27)17(8-14)24(31)32)15-6-12(3)22(28)18(9-15)25(33)34/h4-9,19,26-28H,1-3H3,(H,29,30)(H,31,32)(H,33,34)/p-3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.3372 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 463.418 g/mol  logS: -5.22883  SlogP: -0.00064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.324756  Sterimol/B1: 2.38343  Sterimol/B2: 4.33491  Sterimol/B3: 7.75964
  Sterimol/B4: 8.72207  Sterimol/L: 13.7425 
 
 Surface and Volume Properties
  Accessible surface: 705.655  Positive charged surface: 341.741  Negative charged surface: 363.914  Volume: 402.125
  Hydrophobic surface: 376.352  Hydrophilic surface: 329.303
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 6  Basic groups: 0
  Chiral centers: 0
 
 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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Parent related molecule:


MMs02501584
NCID-ZINC05812460