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PUBCHEM-ZINC03757063

 MMsINC code: MMs03071616
Type: Neutral
Formula: C16H8ClF2NO2
SMILES:   Clc1cc(F)c2nc(cc(c2c1)C(O)=O)-c1ccc(F)cc1
InChI:   InChI=1/C16H8ClF2NO2/c17-9-5-11-12(16(21)22)7-14(20-15(11)13(19)6-9)8-1-3-10(18)4-2-8/h1-7H,(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.1659 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.694 g/mol  logS: -5.66225  SlogP: 4.5316  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000101217  Sterimol/B1: 2.10228  Sterimol/B2: 2.1123  Sterimol/B3: 3.59296
  Sterimol/B4: 7.36262  Sterimol/L: 15.696 
 
 Surface and Volume Properties
  Accessible surface: 492.629  Positive charged surface: 195.243  Negative charged surface: 286.314  Volume: 259.125
  Hydrophobic surface: 384.711  Hydrophilic surface: 107.918
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules


MMs03071617
PUBCHEM-ZINC03757063