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ENAMINE-ZINC03332076

 MMsINC code: MMs01377375
Type: Neutral
Formula: C18H17F3N2O5
SMILES:   Fc1c(F)c(F)ccc1NC(=O)COC(=O)C(NC(=O)c1occc1)C(C)C
InChI:   InChI=1/C18H17F3N2O5/c1-9(2)16(23-17(25)12-4-3-7-27-12)18(26)28-8-13(24)22-11-6-5-10(19)14(20)15(11)21/h3-7,9,16H,8H2,1-2H3,(H,22,24)(H,23,25)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.4442 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.337 g/mol  logS: -5.30287  SlogP: 2.6332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0460235  Sterimol/B1: 2.24712  Sterimol/B2: 3.94802  Sterimol/B3: 5.20298
  Sterimol/B4: 5.31944  Sterimol/L: 20.7218 
 
 Surface and Volume Properties
  Accessible surface: 645.482  Positive charged surface: 334.506  Negative charged surface: 310.976  Volume: 333.125
  Hydrophobic surface: 496.788  Hydrophilic surface: 148.694
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.