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PUBCHEM-ZINC06155741

 MMsINC code: MMs03567623
Type: Neutral
Formula: C21H23Cl2NO3
SMILES:   Clc1cc(Cl)ccc1C(N1CCCCC1C(O)=O)c1ccc(OCC)cc1
InChI:   InChI=1/C21H23Cl2NO3/c1-2-27-16-9-6-14(7-10-16)20(17-11-8-15(22)13-18(17)23)24-12-4-3-5-19(24)21(25)26/h6-11,13,19-20H,2-5,12H2,1H3,(H,25,26)/t19-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.802 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: 0.1823  Sterimol/B1: 3.44084  Sterimol/B2: 5.01108  Sterimol/B3: 5.27515
  Sterimol/B4: 7.928  Sterimol/L: 14.6049 
 
 Surface and Volume Properties
  Accessible surface: 631.458  Positive charged surface: 357.128  Negative charged surface: 274.33  Volume: 370
  Hydrophobic surface: 536.539  Hydrophilic surface: 94.919
 
 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.