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NCID-ZINC06019728

 MMsINC code: MMs02518119
Type: Neutral
Formula: C21H25F3N2O5
SMILES:   FC(F)(F)CNC(Cc1ccccc1)C(=O)NC(CC(OCC=C)=O)C(OCC=C)=O
InChI:   InChI=1/C21H25F3N2O5/c1-3-10-30-18(27)13-17(20(29)31-11-4-2)26-19(28)16(25-14-21(22,23)24)12-15-8-6-5-7-9-15/h3-9,16-17,25H,1-2,10-14H2,(H,26,28)/t16-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.708 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.434 g/mol  logS: -4.13313  SlogP: 2.50277  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.158033  Sterimol/B1: 2.12514  Sterimol/B2: 4.56384  Sterimol/B3: 6.23807
  Sterimol/B4: 13.1005  Sterimol/L: 17.0535 
 
 Surface and Volume Properties
  Accessible surface: 756.488  Positive charged surface: 416.681  Negative charged surface: 339.807  Volume: 401
  Hydrophobic surface: 450.811  Hydrophilic surface: 305.677
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.