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PUBCHEM-ZINC03760533

 MMsINC code: MMs03073224
Type: Neutral
Formula: C21H23Cl2NO3
SMILES:   Clc1cc(ccc1Cl)C(N1CCC(CC1)C(O)=O)c1cc(OCC)ccc1
InChI:   InChI=1/C21H23Cl2NO3/c1-2-27-17-5-3-4-15(12-17)20(16-6-7-18(22)19(23)13-16)24-10-8-14(9-11-24)21(25)26/h3-7,12-14,20H,2,8-11H2,1H3,(H,25,26)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.3032 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: 0.119465  Sterimol/B1: 2.76888  Sterimol/B2: 4.3245  Sterimol/B3: 5.61745
  Sterimol/B4: 9.78244  Sterimol/L: 16.6567 
 
 Surface and Volume Properties
  Accessible surface: 658.982  Positive charged surface: 374.421  Negative charged surface: 284.561  Volume: 371.25
  Hydrophobic surface: 537.223  Hydrophilic surface: 121.759
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.