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FDA-ZINC03830842

 MMsINC code: MMs01726750
Type: Ionized
Formula: C17H21F6N2O3+
SMILES:   FC(F)(F)COc1ccc(OCC(F)(F)F)cc1C(=O)NCC1[NH2+]CCCC1
InChI:   InChI=1/C17H20F6N2O3/c18-16(19,20)9-27-12-4-5-14(28-10-17(21,22)23)13(7-12)15(26)25-8-11-3-1-2-6-24-11/h4-5,7,11,24H,1-3,6,8-10H2,(H,25,26)/p+1/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.4702 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.354 g/mol  logS: -4.29445  SlogP: 3.2543  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0388865  Sterimol/B1: 2.97286  Sterimol/B2: 3.42059  Sterimol/B3: 6.23679
  Sterimol/B4: 7.34559  Sterimol/L: 16.2799 
 
 Surface and Volume Properties
  Accessible surface: 629.452  Positive charged surface: 354.702  Negative charged surface: 274.75  Volume: 334.25
  Hydrophobic surface: 369.889  Hydrophilic surface: 259.563
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01726749
FDA-ZINC03830842