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CHEMBLOCK-ZINC04626422

 MMsINC code: MMs00566434
Type: Tautomer
Formula: C20H26FNO3
SMILES:   Fc1ccc(cc1)C\1N(CC(CCCC)CC)C(=O)C(=O)/C/1=C(\O)/C
InChI:   InChI=1/C20H26FNO3/c1-4-6-7-14(5-2)12-22-18(15-8-10-16(21)11-9-15)17(13(3)23)19(24)20(22)25/h8-11,14,18,23H,4-7,12H2,1-3H3/b17-13+/t14-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.3059 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.43 g/mol  logS: -5.18867  SlogP: 4.422  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.218705  Sterimol/B1: 2.49129  Sterimol/B2: 3.82586  Sterimol/B3: 6.31145
  Sterimol/B4: 6.78501  Sterimol/L: 15.4271 
 
 Surface and Volume Properties
  Accessible surface: 581.491  Positive charged surface: 366.471  Negative charged surface: 215.02  Volume: 342.25
  Hydrophobic surface: 437.328  Hydrophilic surface: 144.163
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs00566431
CHEMBLOCK-ZINC04626422