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PUBCHEM-ZINC03756949

 MMsINC code: MMs03071552
Type: Neutral
Formula: C18H13F2NO2
SMILES:   Fc1ccc(F)cc1-c1nc2c(c(c1)C(O)=O)c(cc(c2)C)C
InChI:   InChI=1/C18H13F2NO2/c1-9-5-10(2)17-13(18(22)23)8-15(21-16(17)6-9)12-7-11(19)3-4-14(12)20/h3-8H,1-2H3,(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.584 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.303 g/mol  logS: -5.8758  SlogP: 4.49504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0153984  Sterimol/B1: 2.32267  Sterimol/B2: 2.73101  Sterimol/B3: 2.82442
  Sterimol/B4: 8.98518  Sterimol/L: 14.4164 
 
 Surface and Volume Properties
  Accessible surface: 508.068  Positive charged surface: 253.993  Negative charged surface: 243.427  Volume: 275
  Hydrophobic surface: 412.622  Hydrophilic surface: 95.446
 
 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


MMs03071553
PUBCHEM-ZINC03756949