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PUBCHEM-ZINC06657215

 MMsINC code: MMs03836966
Type: Neutral
Formula: C21H23Cl2NO3
SMILES:   Clc1c(cccc1Cl)C(N1CCCCC1C(O)=O)c1cc(OCC)ccc1
InChI:   InChI=1/C21H23Cl2NO3/c1-2-27-15-8-5-7-14(13-15)20(16-9-6-10-17(22)19(16)23)24-12-4-3-11-18(24)21(25)26/h5-10,13,18,20H,2-4,11-12H2,1H3,(H,25,26)/t18-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.328 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.325 g/mol  logS: -5.62039  SlogP: 5.5161  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.187108  Sterimol/B1: 3.21044  Sterimol/B2: 5.73229  Sterimol/B3: 5.92813
  Sterimol/B4: 7.37891  Sterimol/L: 14.5515 
 
 Surface and Volume Properties
  Accessible surface: 625.337  Positive charged surface: 371.343  Negative charged surface: 253.994  Volume: 370.25
  Hydrophobic surface: 537.201  Hydrophilic surface: 88.136
 
 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.