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IBS-ZINC05450876

 MMsINC code: MMs01947629
Type: Neutral
Formula: C23H17ClFNO3
SMILES:   Clc1cc(F)ccc1COc1cc(O)c(cc1)-c1onc(C)c1-c1ccccc1
InChI:   InChI=1/C23H17ClFNO3/c1-14-22(15-5-3-2-4-6-15)23(29-26-14)19-10-9-18(12-21(19)27)28-13-16-7-8-17(25)11-20(16)24/h2-12,27H,13H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.573 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.844 g/mol  logS: -7.65178  SlogP: 6.66052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0260933  Sterimol/B1: 3.39261  Sterimol/B2: 3.49247  Sterimol/B3: 4.83234
  Sterimol/B4: 6.90726  Sterimol/L: 18.9225 
 
 Surface and Volume Properties
  Accessible surface: 654.945  Positive charged surface: 325.746  Negative charged surface: 329.199  Volume: 365.75
  Hydrophobic surface: 581.557  Hydrophilic surface: 73.388
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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: 1
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Ions/Tautomers related molecules: no related molecules available.