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ENAMINE-ZINC03537121

 MMsINC code: MMs01496723
Type: Ionized
Formula: C14H19F2N2O2+
SMILES:   Fc1cc(F)ccc1NC(=O)C[NH+]1CC(OC(C1)C)C
InChI:   InChI=1/C14H18F2N2O2/c1-9-6-18(7-10(2)20-9)8-14(19)17-13-4-3-11(15)5-12(13)16/h3-5,9-10H,6-8H2,1-2H3,(H,17,19)/p+1/t9-,10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.5699 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.314 g/mol  logS: -2.99633  SlogP: 0.5954  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0547614  Sterimol/B1: 2.40039  Sterimol/B2: 2.74476  Sterimol/B3: 4.26082
  Sterimol/B4: 5.72682  Sterimol/L: 16.4614 
 
 Surface and Volume Properties
  Accessible surface: 513.241  Positive charged surface: 335.034  Negative charged surface: 178.207  Volume: 265.875
  Hydrophobic surface: 415.427  Hydrophilic surface: 97.814
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01496722
ENAMINE-ZINC03537121