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COMGENEX-ZINC06710665

MMsINC code: MMs01191022

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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=80.1972 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: 0.245033  Sterimol/B1: 2.49255  Sterimol/B2: 4.26092  Sterimol/B3: 5.96652
  Sterimol/B4: 9.04024  Sterimol/L: 15.5489 
 
 Surface and Volume Properties
  Accessible surface: 627.243  Positive charged surface: 327.8  Negative charged surface: 296.424  Volume: 363.5
  Hydrophobic surface: 534.525  Hydrophilic surface: 92.718
 
 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


MMs01191023
COMGENEX-ZINC06710665