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ASINEX-ZINC04820130

 MMsINC code: MMs00374718
Type: Tautomer
Formula: C21H20ClNO5
SMILES:   Clc1ccc(cc1)/C(/O)=C/1\C(N(CCCOC)C(=O)C\1=O)c1cc(O)ccc1
InChI:   InChI=1/C21H20ClNO5/c1-28-11-3-10-23-18(14-4-2-5-16(24)12-14)17(20(26)21(23)27)19(25)13-6-8-15(22)9-7-13/h2,4-9,12,18,24-25H,3,10-11H2,1H3/b19-17+/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=98.637 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.846 g/mol  logS: -4.57935  SlogP: 3.5993  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0789214  Sterimol/B1: 3.31271  Sterimol/B2: 4.13591  Sterimol/B3: 4.30032
  Sterimol/B4: 7.23832  Sterimol/L: 18.7162 
 
 Surface and Volume Properties
  Accessible surface: 645.627  Positive charged surface: 400.585  Negative charged surface: 245.042  Volume: 364
  Hydrophobic surface: 491.061  Hydrophilic surface: 154.566
 
 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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Parent related molecule:


MMs00374715
ASINEX-ZINC04820130