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CHEMBRIDGE-ZINC01111799

 MMsINC code: MMs00662044
Type: Neutral
Formula: C14H7Cl2F3N2O3
SMILES:   Clc1ccc(cc1NC(=O)c1cc(Cl)ccc1[N+](=O)[O-])C(F)(F)F
InChI:   InChI=1/C14H7Cl2F3N2O3/c15-8-2-4-12(21(23)24)9(6-8)13(22)20-11-5-7(14(17,18)19)1-3-10(11)16/h1-6H,(H,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.079 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.121 g/mol  logS: -6.67023  SlogP: 5.4842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12362  Sterimol/B1: 3.53152  Sterimol/B2: 4.34823  Sterimol/B3: 4.83234
  Sterimol/B4: 4.85639  Sterimol/L: 14.597 
 
 Surface and Volume Properties
  Accessible surface: 529.971  Positive charged surface: 135.461  Negative charged surface: 394.51  Volume: 275.375
  Hydrophobic surface: 338.883  Hydrophilic surface: 191.088
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.