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CHEMDIV-ZINC01916146

 MMsINC code: MMs00869477
Type: Ionized
Formula: C27H33F3NO4+
SMILES:   FC(F)(F)C=1Oc2c(ccc(O)c2C[NH+](CC(C)C)CC(C)C)C(=O)C=1Oc1cc(c
cc1C)C
InChI:   InChI=1/C27H32F3NO4/c1-15(2)12-31(13-16(3)4)14-20-21(32)10-9-19-23(33)25(26(27(28,29)30)35-24(19)20)34-22-11-17(5)7-8-18(22)6/h7-11,15-16,32H,12-14H2,1-6H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.5843 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 492.558 g/mol  logS: -7.26332  SlogP: 5.82024  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.184782  Sterimol/B1: 2.55482  Sterimol/B2: 4.75659  Sterimol/B3: 7.3112
  Sterimol/B4: 7.32586  Sterimol/L: 17.2314 
 
 Surface and Volume Properties
  Accessible surface: 742.381  Positive charged surface: 462.783  Negative charged surface: 279.597  Volume: 467.875
  Hydrophobic surface: 548.939  Hydrophilic surface: 193.442
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs00869476
CHEMDIV-ZINC01916146