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PUBCHEM-ZINC06199996

 MMsINC code: MMs03607418
Type: Neutral
Formula: C22H18FNO2
SMILES:   Fc1cc(ccc1)\C=C/1\CC(Cc2c\1nc1c(cccc1)c2C(O)=O)C
InChI:   InChI=1/C22H18FNO2/c1-13-9-15(11-14-5-4-6-16(23)12-14)21-18(10-13)20(22(25)26)17-7-2-3-8-19(17)24-21/h2-8,11-13H,9-10H2,1H3,(H,25,26)/b15-11+/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.54 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.389 g/mol  logS: -5.74382  SlogP: 5.19497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0467055  Sterimol/B1: 2.21699  Sterimol/B2: 2.73561  Sterimol/B3: 3.65736
  Sterimol/B4: 9.15388  Sterimol/L: 16.2049 
 
 Surface and Volume Properties
  Accessible surface: 579.306  Positive charged surface: 317.19  Negative charged surface: 256.58  Volume: 328.625
  Hydrophobic surface: 458.369  Hydrophilic surface: 120.937
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03607419
PUBCHEM-ZINC06199996