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PUBCHEM-ZINC03756606

 MMsINC code: MMs03071255
Type: Ionized
Formula: C17H7Cl2F3NO2-
SMILES:   Clc1cc(Cl)ccc1-c1nc2c(cccc2C(F)(F)F)c(c1)C(=O)[O-]
InChI:   InChI=1/C17H8Cl2F3NO2/c18-8-4-5-10(13(19)6-8)14-7-11(16(24)25)9-2-1-3-12(15(9)23-14)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)=63.964 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.148 g/mol  logS: -7.12358  SlogP: 4.9024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0775591  Sterimol/B1: 3.47075  Sterimol/B2: 4.33669  Sterimol/B3: 5.21499
  Sterimol/B4: 6.31005  Sterimol/L: 15.4141 
 
 Surface and Volume Properties
  Accessible surface: 545.542  Positive charged surface: 150.718  Negative charged surface: 388.294  Volume: 294.125
  Hydrophobic surface: 366.356  Hydrophilic surface: 179.186
 
 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:


MMs03071254
PUBCHEM-ZINC03756606