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PUBCHEM-ZINC05599973

 MMsINC code: MMs03320133
Type: Ionized
Formula: C23H26F2NO3+
SMILES:   Fc1ccc(cc1)C(OC1CC2[NH+](C(CC2)C1C(OC)=O)C)c1ccc(F)cc1
InChI:   InChI=1/C23H25F2NO3/c1-26-18-11-12-19(26)21(23(27)28-2)20(13-18)29-22(14-3-7-16(24)8-4-14)15-5-9-17(25)10-6-15/h3-10,18-22H,11-13H2,1-2H3/p+1/t18-,19+,20+,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.3661 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.461 g/mol  logS: -4.80008  SlogP: 2.7735  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.362825  Sterimol/B1: 4.4727  Sterimol/B2: 5.11706  Sterimol/B3: 5.95008
  Sterimol/B4: 6.49619  Sterimol/L: 13.4593 
 
 Surface and Volume Properties
  Accessible surface: 642.73  Positive charged surface: 425.221  Negative charged surface: 217.509  Volume: 382.875
  Hydrophobic surface: 594.904  Hydrophilic surface: 47.826
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03320132
PUBCHEM-ZINC05599973