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PUBCHEM-ZINC03757085

 MMsINC code: MMs03071636
Type: Neutral
Formula: C18H13ClFNO3
SMILES:   Clc1cc(F)c2nc(cc(c2c1)C(O)=O)-c1ccc(OCC)cc1
InChI:   InChI=1/C18H13ClFNO3/c1-2-24-12-5-3-10(4-6-12)16-9-14(18(22)23)13-7-11(19)8-15(20)17(13)21-16/h3-9H,2H2,1H3,(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.0649 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.757 g/mol  logS: -5.74486  SlogP: 4.7912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00470755  Sterimol/B1: 2.37914  Sterimol/B2: 2.38085  Sterimol/B3: 4.93799
  Sterimol/B4: 6.01693  Sterimol/L: 18.6019 
 
 Surface and Volume Properties
  Accessible surface: 564.689  Positive charged surface: 274.746  Negative charged surface: 278.871  Volume: 302
  Hydrophobic surface: 428.139  Hydrophilic surface: 136.55
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs03071637
PUBCHEM-ZINC03757085