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PUBCHEM-ZINC03150500

 MMsINC code: MMs03001665
Type: Ionized
Formula: C23H15NO6-2
SMILES:   O(c1ccccc1NC(=O)\C=C\c1ccccc1)c1cc(C(=O)[O-])c(cc1)C(=O)[O-]
InChI:   InChI=1/C23H17NO6/c25-21(13-10-15-6-2-1-3-7-15)24-19-8-4-5-9-20(19)30-16-11-12-17(22(26)27)18(14-16)23(28)29/h1-14H,(H,24,25)(H,26,27)(H,28,29)/p-2/b13-10+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.286 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.374 g/mol  logS: -6.1031  SlogP: 1.8578  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0609597  Sterimol/B1: 3.48364  Sterimol/B2: 4.22199  Sterimol/B3: 4.97216
  Sterimol/B4: 9.05987  Sterimol/L: 18.9045 
 
 Surface and Volume Properties
  Accessible surface: 677.513  Positive charged surface: 301.142  Negative charged surface: 376.37  Volume: 366.75
  Hydrophobic surface: 472.724  Hydrophilic surface: 204.789
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 1
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Parent related molecule:


MMs03001664
PUBCHEM-ZINC03150500