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PUBCHEM-ZINC03757169

 MMsINC code: MMs03071723
Type: Ionized
Formula: C18H12F2NO2-
SMILES:   Fc1cc(F)ccc1-c1nc2c(cc(cc2)CC)c(c1)C(=O)[O-]
InChI:   InChI=1/C18H13F2NO2/c1-2-10-3-6-16-13(7-10)14(18(22)23)9-17(21-16)12-5-4-11(19)8-15(12)20/h3-9H,2H2,1H3,(H,22,23)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.7138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.295 g/mol  logS: -6.17755  SlogP: 3.10587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.048695  Sterimol/B1: 2.20574  Sterimol/B2: 4.1396  Sterimol/B3: 4.42606
  Sterimol/B4: 5.9438  Sterimol/L: 16.6408 
 
 Surface and Volume Properties
  Accessible surface: 524.079  Positive charged surface: 250.077  Negative charged surface: 265.504  Volume: 278.625
  Hydrophobic surface: 406.401  Hydrophilic surface: 117.678
 
 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:


MMs03071722
PUBCHEM-ZINC03757169