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CHEMBRIDGE-ZINC02836774

 MMsINC code: MMs00723037
Type: Ionized
Formula: C22H16ClN2O4-
SMILES:   Clc1ccc(cc1)CC(=O)Nc1ccc(cc1)C(=O)Nc1ccccc1C(=O)[O-]
InChI:   InChI=1/C22H17ClN2O4/c23-16-9-5-14(6-10-16)13-20(26)24-17-11-7-15(8-12-17)21(27)25-19-4-2-1-3-18(19)22(28)29/h1-12H,13H2,(H,24,26)(H,25,27)(H,28,29)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.4983 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.833 g/mol  logS: -6.35047  SlogP: 3.13697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0432942  Sterimol/B1: 4.10777  Sterimol/B2: 4.28178  Sterimol/B3: 4.74552
  Sterimol/B4: 5.05927  Sterimol/L: 19.94 
 
 Surface and Volume Properties
  Accessible surface: 664.388  Positive charged surface: 308.17  Negative charged surface: 356.218  Volume: 368.625
  Hydrophobic surface: 524.715  Hydrophilic surface: 139.673
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs00723036
CHEMBRIDGE-ZINC02836774