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PUBCHEM-ZINC06045848

 MMsINC code: MMs03512398
Type: Neutral
Formula: C21H19FN2O2
SMILES:   Fc1cc(ccc1)C(N1CCCC1C(O)=O)c1nc2c(cc1)cccc2
InChI:   InChI=1/C21H19FN2O2/c22-16-7-3-6-15(13-16)20(24-12-4-9-19(24)21(25)26)18-11-10-14-5-1-2-8-17(14)23-18/h1-3,5-8,10-11,13,19-20H,4,9,12H2,(H,25,26)/t19-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.349 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.393 g/mol  logS: -4.60889  SlogP: 4.1078  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.231412  Sterimol/B1: 3.7542  Sterimol/B2: 4.8065  Sterimol/B3: 5.15053
  Sterimol/B4: 6.30436  Sterimol/L: 13.1893 
 
 Surface and Volume Properties
  Accessible surface: 566.07  Positive charged surface: 338.171  Negative charged surface: 224.914  Volume: 330.875
  Hydrophobic surface: 501.665  Hydrophilic surface: 64.405
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03512399
PUBCHEM-ZINC06045848