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PUBCHEM-ZINC02954188

 MMsINC code: MMs02966128
Type: Ionized
Formula: C24H18ClN2O5-
SMILES:   Clc1ccccc1C(=O)N\C(=C/c1ccc(OC)cc1)\C(=O)Nc1ccc(cc1)C(=O)[O-
]
InChI:   InChI=1/C24H19ClN2O5/c1-32-18-12-6-15(7-13-18)14-21(27-22(28)19-4-2-3-5-20(19)25)23(29)26-17-10-8-16(9-11-17)24(30)31/h2-14H,1H3,(H,26,29)(H,27,28)(H,30,31)/p-1/b21-14-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.3956 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 449.87 g/mol  logS: -6.88123  SlogP: 3.1217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0519416  Sterimol/B1: 2.97974  Sterimol/B2: 3.51101  Sterimol/B3: 4.66219
  Sterimol/B4: 8.69797  Sterimol/L: 20.316 
 
 Surface and Volume Properties
  Accessible surface: 724.581  Positive charged surface: 376.775  Negative charged surface: 347.806  Volume: 407.125
  Hydrophobic surface: 577.95  Hydrophilic surface: 146.631
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs02966127
PUBCHEM-ZINC02954188