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CHEMBRIDGE-ZINC05014088

 MMsINC code: MMs00826765
Type: Neutral
Formula: C20H23ClN2O4
SMILES:   Clc1cc(NC(=O)C2CC=CCC2C(O)=O)ccc1C(=O)N1CCCCC1
InChI:   InChI=1/C20H23ClN2O4/c21-17-12-13(8-9-16(17)19(25)23-10-4-1-5-11-23)22-18(24)14-6-2-3-7-15(14)20(26)27/h2-3,8-9,12,14-15H,1,4-7,10-11H2,(H,22,24)(H,26,27)/t14-,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.9863 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.867 g/mol  logS: -3.04285  SlogP: 3.5716  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0523743  Sterimol/B1: 2.22318  Sterimol/B2: 2.49157  Sterimol/B3: 6.2675
  Sterimol/B4: 7.04306  Sterimol/L: 18.5564 
 
 Surface and Volume Properties
  Accessible surface: 629.518  Positive charged surface: 402.165  Negative charged surface: 227.353  Volume: 354.125
  Hydrophobic surface: 473.209  Hydrophilic surface: 156.309
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00826766
CHEMBRIDGE-ZINC05014088