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PUBCHEM-ZINC05978786

 MMsINC code: MMs03474106
Type: Neutral
Formula: C19H21F3N2O5
SMILES:   FC(F)(F)c1cc(ccc1)C1NC(C2C1C(=O)N(CCOCCC)C2=O)C(O)=O
InChI:   InChI=1/C19H21F3N2O5/c1-2-7-29-8-6-24-16(25)12-13(17(24)26)15(18(27)28)23-14(12)10-4-3-5-11(9-10)19(20,21)22/h3-5,9,12-15,23H,2,6-8H2,1H3,(H,27,28)/t12-,13+,14+,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.0185 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.38 g/mol  logS: -3.11392  SlogP: 2.2377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138122  Sterimol/B1: 2.81322  Sterimol/B2: 3.21406  Sterimol/B3: 5.18363
  Sterimol/B4: 9.73713  Sterimol/L: 14.5695 
 
 Surface and Volume Properties
  Accessible surface: 637.688  Positive charged surface: 380.97  Negative charged surface: 256.718  Volume: 350.375
  Hydrophobic surface: 374.647  Hydrophilic surface: 263.041
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03474107
PUBCHEM-ZINC05978786