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PUBCHEM-ZINC02955993

 MMsINC code: MMs02966441
Type: Neutral
Formula: C23H16ClN3O6
SMILES:   Clc1ccccc1C(=O)N\C(=C/c1cc([N+](=O)[O-])ccc1)\C(=O)Nc1cc(ccc
1)C(O)=O
InChI:   InChI=1/C23H16ClN3O6/c24-19-10-2-1-9-18(19)21(28)26-20(12-14-5-3-8-17(11-14)27(32)33)22(29)25-16-7-4-6-15(13-16)23(30)31/h1-13H,(H,25,29)(H,26,28)(H,30,31)/b20-12+

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Potential Energy
Epot(MMFF94)=151.693 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 465.849 g/mol  logS: -7.36063  SlogP: 4.356  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0800947  Sterimol/B1: 3.6674  Sterimol/B2: 5.05065  Sterimol/B3: 5.69229
  Sterimol/B4: 6.36746  Sterimol/L: 17.3722 
 
 Surface and Volume Properties
  Accessible surface: 682.538  Positive charged surface: 316.262  Negative charged surface: 366.276  Volume: 394.125
  Hydrophobic surface: 470.159  Hydrophilic surface: 212.379
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  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: 0
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Ions/Tautomers related molecules


MMs02966442
PUBCHEM-ZINC02955993