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ASINEX-ZINC04189548

 MMsINC code: MMs00316612
Type: Neutral
Formula: C17H19ClN2O5
SMILES:   Clc1cc(cc(OC)c1O)C1NC(=O)NC(C)=C1C(OC\C=C\C)=O
InChI:   InChI=1/C17H19ClN2O5/c1-4-5-6-25-16(22)13-9(2)19-17(23)20-14(13)10-7-11(18)15(21)12(8-10)24-3/h4-5,7-8,14,21H,6H2,1-3H3,(H2,19,20,23)/b5-4+/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.8292 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.801 g/mol  logS: -3.76691  SlogP: 2.8969  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.261694  Sterimol/B1: 3.00032  Sterimol/B2: 5.00728  Sterimol/B3: 5.13359
  Sterimol/B4: 7.7283  Sterimol/L: 14.4525 
 
 Surface and Volume Properties
  Accessible surface: 597.104  Positive charged surface: 357.672  Negative charged surface: 239.432  Volume: 326.25
  Hydrophobic surface: 401.124  Hydrophilic surface: 195.98
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Ions/Tautomers related molecules: no related molecules available.