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PUBCHEM-ZINC03757100

 MMsINC code: MMs03071657
Type: Ionized
Formula: C17H7ClF4NO2-
SMILES:   Clc1cc(F)c2nc(cc(c2c1)C(=O)[O-])-c1ccc(cc1)C(F)(F)F
InChI:   InChI=1/C17H8ClF4NO2/c18-10-5-11-12(16(24)25)7-14(23-15(11)13(19)6-10)8-1-3-9(4-2-8)17(20,21)22/h1-7H,(H,24,25)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.2321 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.693 g/mol  logS: -6.68427  SlogP: 4.3881  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0162566  Sterimol/B1: 2.33369  Sterimol/B2: 3.09071  Sterimol/B3: 3.63584
  Sterimol/B4: 6.64826  Sterimol/L: 16.6113 
 
 Surface and Volume Properties
  Accessible surface: 525.636  Positive charged surface: 147.92  Negative charged surface: 368.027  Volume: 281.625
  Hydrophobic surface: 326.537  Hydrophilic surface: 199.099
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs03071656
PUBCHEM-ZINC03757100