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NCID-ZINC06006730

 MMsINC code: MMs02516224
Type: Ionized
Formula: C23H13N2O8-3
SMILES:   Oc1cc(O)cc(C(=O)[O-])c1N=Nc1cc(C(=O)[O-])c(cc1)\C=C\c1ccc(cc
1)C(=O)[O-]
InChI:   InChI=1/C23H16N2O8/c26-16-10-18(23(32)33)20(19(27)11-16)25-24-15-8-7-13(17(9-15)22(30)31)4-1-12-2-5-14(6-3-12)21(28)29/h1-11,26-27H,(H,28,29)(H,30,31)(H,32,33)/p-3/b4-1+,25-24+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.3792 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 445.363 g/mol  logS: -6.11751  SlogP: 0.7741  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0164548  Sterimol/B1: 2.70346  Sterimol/B2: 3.4262  Sterimol/B3: 4.36924
  Sterimol/B4: 7.56795  Sterimol/L: 22.5339 
 
 Surface and Volume Properties
  Accessible surface: 691.219  Positive charged surface: 274.082  Negative charged surface: 417.138  Volume: 380.5
  Hydrophobic surface: 366.243  Hydrophilic surface: 324.976
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 1
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Parent related molecule:


MMs02516223
NCID-ZINC06006730