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ANALYTICONDISCOVERY-ZINC03840057

 MMsINC code: MMs00026963
Type: Neutral
Formula: C20H25ClFN3O5
SMILES:   Clc1cc(ccc1F)C(=O)NC1C=C(CC(O)C1O)C(=O)NC(CC(C)C)C(=O)N
InChI:   InChI=1/C20H25ClFN3O5/c1-9(2)5-15(18(23)28)25-20(30)11-7-14(17(27)16(26)8-11)24-19(29)10-3-4-13(22)12(21)6-10/h3-4,6-7,9,14-17,26-27H,5,8H2,1-2H3,(H2,23,28)(H,24,29)(H,25,30)/t14-,15-,16-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.4323 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 441.887 g/mol  logS: -4.71192  SlogP: 0.6456  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155027  Sterimol/B1: 2.39092  Sterimol/B2: 4.55444  Sterimol/B3: 4.64962
  Sterimol/B4: 8.10026  Sterimol/L: 16.4174 
 
 Surface and Volume Properties
  Accessible surface: 710.13  Positive charged surface: 397.514  Negative charged surface: 312.616  Volume: 390.75
  Hydrophobic surface: 421.886  Hydrophilic surface: 288.244
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.