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CHEMBLOCK-ZINC03624355

 MMsINC code: MMs00538685
Type: Neutral
Formula: C22H26ClNO5
SMILES:   Clc1cc(C)c(OCCCC(=O)NC(CC(O)=O)c2ccc(OCC)cc2)cc1
InChI:   InChI=1/C22H26ClNO5/c1-3-28-18-9-6-16(7-10-18)19(14-22(26)27)24-21(25)5-4-12-29-20-11-8-17(23)13-15(20)2/h6-11,13,19H,3-5,12,14H2,1-2H3,(H,24,25)(H,26,27)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.8228 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.905 g/mol  logS: -4.60953  SlogP: 4.63382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0299324  Sterimol/B1: 2.35664  Sterimol/B2: 3.28047  Sterimol/B3: 3.99085
  Sterimol/B4: 9.36387  Sterimol/L: 22.7864 
 
 Surface and Volume Properties
  Accessible surface: 748.801  Positive charged surface: 459.224  Negative charged surface: 289.577  Volume: 396.5
  Hydrophobic surface: 600.05  Hydrophilic surface: 148.751
 
 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: 0
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Ions/Tautomers related molecules


MMs00538686
CHEMBLOCK-ZINC03624355