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ENAMINE-ZINC02658157

 MMsINC code: MMs01280418
Type: Neutral
Formula: C14H17F3N2O2
SMILES:   Fc1c(F)c(F)ccc1NC(=O)CN1CC(OC(C1)C)C
InChI:   InChI=1/C14H17F3N2O2/c1-8-5-19(6-9(2)21-8)7-12(20)18-11-4-3-10(15)13(16)14(11)17/h3-4,8-9H,5-7H2,1-2H3,(H,18,20)/t8-,9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.14 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.296 g/mol  logS: -3.3157  SlogP: 2.1516  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0567117  Sterimol/B1: 2.48279  Sterimol/B2: 3.09443  Sterimol/B3: 3.99985
  Sterimol/B4: 5.35803  Sterimol/L: 15.9169 
 
 Surface and Volume Properties
  Accessible surface: 510.409  Positive charged surface: 323.143  Negative charged surface: 187.267  Volume: 260.125
  Hydrophobic surface: 427.164  Hydrophilic surface: 83.245
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.