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ENAMINE-ZINC03243717

 MMsINC code: MMs01326360
Type: Neutral
Formula: C19H17F4N2O3+
SMILES:   Fc1c(F)c(cc(F)c1F)C(=O)N1CC[NH+](CC1)Cc1cc2OCOc2cc1
InChI:   InChI=1/C19H16F4N2O3/c20-13-8-12(16(21)18(23)17(13)22)19(26)25-5-3-24(4-6-25)9-11-1-2-14-15(7-11)28-10-27-14/h1-2,7-8H,3-6,9-10H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.4768 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.348 g/mol  logS: -4.35028  SlogP: 1.779  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104411  Sterimol/B1: 2.42426  Sterimol/B2: 4.18915  Sterimol/B3: 5.62016
  Sterimol/B4: 5.65869  Sterimol/L: 17.1552 
 
 Surface and Volume Properties
  Accessible surface: 596.292  Positive charged surface: 361.299  Negative charged surface: 234.994  Volume: 331
  Hydrophobic surface: 491.972  Hydrophilic surface: 104.32
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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


MMs01326361
ENAMINE-ZINC03243717