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ENAMINE-ZINC06114421

 MMsINC code: MMs01658148
Type: Neutral
Formula: C22H23ClN2O4
SMILES:   Clc1ccccc1C(NC(=O)COC(=O)c1ccc(cc1)CN1CCCC1=O)C
InChI:   InChI=1/C22H23ClN2O4/c1-15(18-5-2-3-6-19(18)23)24-20(26)14-29-22(28)17-10-8-16(9-11-17)13-25-12-4-7-21(25)27/h2-3,5-6,8-11,15H,4,7,12-14H2,1H3,(H,24,26)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.9359 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.889 g/mol  logS: -5.04125  SlogP: 3.8585  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0356608  Sterimol/B1: 2.43197  Sterimol/B2: 2.77748  Sterimol/B3: 5.08021
  Sterimol/B4: 6.74045  Sterimol/L: 21.8698 
 
 Surface and Volume Properties
  Accessible surface: 712.813  Positive charged surface: 417.833  Negative charged surface: 294.979  Volume: 388.5
  Hydrophobic surface: 570.9  Hydrophilic surface: 141.913
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.