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ASINEX-ZINC04009217

MMsINC code: MMs00295914

Type: Neutral
Formula: C18H23ClN2O6
SMILES:   Clc1cc(cc(OC)c1O)C1NC(=O)NC(C)=C1C(OCCOCCC)=O
InChI:   InChI=1/C18H23ClN2O6/c1-4-5-26-6-7-27-17(23)14-10(2)20-18(24)21-15(14)11-8-12(19)16(22)13(9-11)25-3/h8-9,15,22H,4-7H2,1-3H3,(H2,20,21,24)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=51.8079 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.843 g/mol  logS: -3.6119  SlogP: 2.7474  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.285679  Sterimol/B1: 4.18408  Sterimol/B2: 4.62455  Sterimol/B3: 5.8097
  Sterimol/B4: 7.12359  Sterimol/L: 14.7496 
 
 Surface and Volume Properties
  Accessible surface: 619.945  Positive charged surface: 408.534  Negative charged surface: 211.41  Volume: 357.5
  Hydrophobic surface: 434.405  Hydrophilic surface: 185.54
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.