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CHEMDIV-ZINC04550299

 MMsINC code: MMs00936934
Type: Ionized
Formula: C23H14NO5-
SMILES:   O=C1N(C(=O)c2c1cc(cc2)C(=O)c1ccc(cc1)C(=O)[O-])c1ccc(cc1)C
InChI:   InChI=1/C23H15NO5/c1-13-2-9-17(10-3-13)24-21(26)18-11-8-16(12-19(18)22(24)27)20(25)14-4-6-15(7-5-14)23(28)29/h2-12H,1H3,(H,28,29)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.656 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.367 g/mol  logS: -6.53517  SlogP: 2.39012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0313595  Sterimol/B1: 3.31067  Sterimol/B2: 3.61835  Sterimol/B3: 3.73098
  Sterimol/B4: 7.01622  Sterimol/L: 19.6861 
 
 Surface and Volume Properties
  Accessible surface: 625.749  Positive charged surface: 296.802  Negative charged surface: 328.948  Volume: 347
  Hydrophobic surface: 432.652  Hydrophilic surface: 193.097
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 2  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:


MMs00936933
CHEMDIV-ZINC04550299