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COMGENEX-ZINC06710664

 MMsINC code: MMs01191020
Type: Neutral
Formula: C24H19F2NO2
SMILES:   Fc1ccccc1C(CC(O)=O)c1c2c(n(c1)Cc1ccc(F)cc1)cccc2
InChI:   InChI=1/C24H19F2NO2/c25-17-11-9-16(10-12-17)14-27-15-21(19-6-2-4-8-23(19)27)20(13-24(28)29)18-5-1-3-7-22(18)26/h1-12,15,20H,13-14H2,(H,28,29)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.6687 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.417 g/mol  logS: -5.4819  SlogP: 5.8408  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.201211  Sterimol/B1: 2.28978  Sterimol/B2: 3.18365  Sterimol/B3: 5.72056
  Sterimol/B4: 9.54457  Sterimol/L: 14.8325 
 
 Surface and Volume Properties
  Accessible surface: 623.648  Positive charged surface: 325.58  Negative charged surface: 293.352  Volume: 366.375
  Hydrophobic surface: 523.675  Hydrophilic surface: 99.973
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs01191021
COMGENEX-ZINC06710664