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CHEMDIV-ZINC05125985

 MMsINC code: MMs00990238
Type: Tautomer
Formula: C24H26FNO4
SMILES:   Fc1ccccc1C\1N(CCCCCC)C(=O)C(=O)/C/1=C(\O)/c1ccc(OC)cc1
InChI:   InChI=1/C24H26FNO4/c1-3-4-5-8-15-26-21(18-9-6-7-10-19(18)25)20(23(28)24(26)29)22(27)16-11-13-17(30-2)14-12-16/h6-7,9-14,21,27H,3-5,8,15H2,1-2H3/b22-20+/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.9597 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.473 g/mol  logS: -6.2826  SlogP: 4.9318  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0839406  Sterimol/B1: 2.52685  Sterimol/B2: 3.70689  Sterimol/B3: 4.699
  Sterimol/B4: 9.21516  Sterimol/L: 20.8357 
 
 Surface and Volume Properties
  Accessible surface: 705.618  Positive charged surface: 471.31  Negative charged surface: 234.309  Volume: 397.375
  Hydrophobic surface: 582.147  Hydrophilic surface: 123.471
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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:


MMs00990235
CHEMDIV-ZINC05125985