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PUBCHEM-ZINC03758952

 MMsINC code: MMs03072730
Type: Neutral
Formula: C21H23Cl2NO3
SMILES:   Clc1cc(Cl)ccc1C(N1CCC(CC1)C(O)=O)c1ccccc1OCC
InChI:   InChI=1/C21H23Cl2NO3/c1-2-27-19-6-4-3-5-17(19)20(16-8-7-15(22)13-18(16)23)24-11-9-14(10-12-24)21(25)26/h3-8,13-14,20H,2,9-12H2,1H3,(H,25,26)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.0047 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: 0.443097  Sterimol/B1: 2.41552  Sterimol/B2: 4.54535  Sterimol/B3: 7.98232
  Sterimol/B4: 8.10851  Sterimol/L: 13.3334 
 
 Surface and Volume Properties
  Accessible surface: 607.703  Positive charged surface: 328.978  Negative charged surface: 278.725  Volume: 372
  Hydrophobic surface: 495.773  Hydrophilic surface: 111.93
 
 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.