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PUBCHEM-ZINC06656946

 MMsINC code: MMs03836711
Type: Neutral
Formula: C21H23Cl2NO3
SMILES:   Clc1c(cccc1Cl)C(N1CC(CCC1)C(O)=O)c1ccc(OCC)cc1
InChI:   InChI=1/C21H23Cl2NO3/c1-2-27-16-10-8-14(9-11-16)20(17-6-3-7-18(22)19(17)23)24-12-4-5-15(13-24)21(25)26/h3,6-11,15,20H,2,4-5,12-13H2,1H3,(H,25,26)/t15-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.5356 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.325 g/mol  logS: -5.1751  SlogP: 5.3736  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125215  Sterimol/B1: 3.58026  Sterimol/B2: 4.39487  Sterimol/B3: 5.23197
  Sterimol/B4: 8.81835  Sterimol/L: 16.9797 
 
 Surface and Volume Properties
  Accessible surface: 644.381  Positive charged surface: 368.783  Negative charged surface: 275.598  Volume: 374.125
  Hydrophobic surface: 522.675  Hydrophilic surface: 121.706
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.