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CHEMDIV-ZINC06876698

 MMsINC code: MMs01051767
Type: Neutral
Formula: C18H17ClN2O5
SMILES:   Clc1cc(OC)c(NC(=O)COCc2noc(c2)-c2occc2)cc1C
InChI:   InChI=1/C18H17ClN2O5/c1-11-6-14(16(23-2)8-13(11)19)20-18(22)10-24-9-12-7-17(26-21-12)15-4-3-5-25-15/h3-8H,9-10H2,1-2H3,(H,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.86 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.796 g/mol  logS: -5.20455  SlogP: 4.32672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0213287  Sterimol/B1: 2.21076  Sterimol/B2: 2.54298  Sterimol/B3: 4.17181
  Sterimol/B4: 8.52001  Sterimol/L: 18.853 
 
 Surface and Volume Properties
  Accessible surface: 647.933  Positive charged surface: 376.783  Negative charged surface: 271.15  Volume: 332
  Hydrophobic surface: 555.128  Hydrophilic surface: 92.805
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.