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PUBCHEM-ZINC02931735

 MMsINC code: MMs02961734
Type: Ionized
Formula: C24H16N2O8-2
SMILES:   O(C(=O)C)c1cc(cc(c1)C(=O)Nc1ccccc1C(=O)[O-])C(=O)Nc1ccccc1C(
=O)[O-]
InChI:   InChI=1/C24H18N2O8/c1-13(27)34-16-11-14(21(28)25-19-8-4-2-6-17(19)23(30)31)10-15(12-16)22(29)26-20-9-5-3-7-18(20)24(32)33/h2-12H,1H3,(H,25,28)(H,26,29)(H,30,31)(H,32,33)/p-2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.4628 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 460.398 g/mol  logS: -6.13808  SlogP: 0.8435  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0300447  Sterimol/B1: 2.11113  Sterimol/B2: 3.28929  Sterimol/B3: 4.16143
  Sterimol/B4: 10.6019  Sterimol/L: 20.1982 
 
 Surface and Volume Properties
  Accessible surface: 718.816  Positive charged surface: 339.897  Negative charged surface: 378.919  Volume: 401
  Hydrophobic surface: 466.585  Hydrophilic surface: 252.231
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 4  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:


MMs02961733
PUBCHEM-ZINC02931735