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NCID-ZINC05962753

 MMsINC code: MMs02513898
Type: Neutral
Formula: C21H31F3N2O3
SMILES:   FC(F)(F)CNC(Cc1ccccc1)C(=O)NC(CC(C)C)C(OC(C)(C)C)=O
InChI:   InChI=1/C21H31F3N2O3/c1-14(2)11-17(19(28)29-20(3,4)5)26-18(27)16(25-13-21(22,23)24)12-15-9-7-6-8-10-15/h6-10,14,16-17,25H,11-13H2,1-5H3,(H,26,27)/t16-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.221 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.484 g/mol  logS: -5.39163  SlogP: 4.04207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0788947  Sterimol/B1: 2.27657  Sterimol/B2: 2.55697  Sterimol/B3: 4.4713
  Sterimol/B4: 9.6559  Sterimol/L: 17.1169 
 
 Surface and Volume Properties
  Accessible surface: 695.059  Positive charged surface: 414.874  Negative charged surface: 280.185  Volume: 397.25
  Hydrophobic surface: 469.15  Hydrophilic surface: 225.909
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.