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MAYBRIDGE-ZINC01036280

 MMsINC code: MMs02151677
Type: Neutral
Formula: C13H6Cl2F3NO3
SMILES:   Clc1cc(Cl)ccc1Oc1cc(C(F)(F)F)c([N+](=O)[O-])cc1
InChI:   InChI=1/C13H6Cl2F3NO3/c14-7-1-4-12(10(15)5-7)22-8-2-3-11(19(20)21)9(6-8)13(16,17)18/h1-6H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.9737 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.095 g/mol  logS: -6.48295  SlogP: 6.0242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105542  Sterimol/B1: 2.77697  Sterimol/B2: 3.39549  Sterimol/B3: 4.96201
  Sterimol/B4: 5.05788  Sterimol/L: 14.3867 
 
 Surface and Volume Properties
  Accessible surface: 495.399  Positive charged surface: 127.365  Negative charged surface: 368.035  Volume: 252
  Hydrophobic surface: 339.16  Hydrophilic surface: 156.239
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.