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CHEMBRIDGE-ZINC01163631

 MMsINC code: MMs00676861
Type: Ionized
Formula: C22H16ClN2O4-
SMILES:   Clc1ccc(cc1)CC(=O)Nc1ccccc1C(=O)Nc1ccc(cc1)C(=O)[O-]
InChI:   InChI=1/C22H17ClN2O4/c23-16-9-5-14(6-10-16)13-20(26)25-19-4-2-1-3-18(19)21(27)24-17-11-7-15(8-12-17)22(28)29/h1-12H,13H2,(H,24,27)(H,25,26)(H,28,29)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.2963 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: 0.0445071  Sterimol/B1: 2.44103  Sterimol/B2: 3.51001  Sterimol/B3: 3.96595
  Sterimol/B4: 10.8231  Sterimol/L: 20.1253 
 
 Surface and Volume Properties
  Accessible surface: 671.954  Positive charged surface: 312.752  Negative charged surface: 359.202  Volume: 367.75
  Hydrophobic surface: 524.278  Hydrophilic surface: 147.676
 
 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:


MMs00676860
CHEMBRIDGE-ZINC01163631