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PUBCHEM-ZINC05852848

 MMsINC code: MMs03417827
Type: Neutral
Formula: C14H20Cl2N2O3
SMILES:   ClCCN(CCCl)c1cc(ccc1O)CC(N)C(OC)=O
InChI:   InChI=1/C14H20Cl2N2O3/c1-21-14(20)11(17)8-10-2-3-13(19)12(9-10)18(6-4-15)7-5-16/h2-3,9,11,19H,4-8,17H2,1H3/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.011 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.231 g/mol  logS: -2.61546  SlogP: 1.71897  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.200379  Sterimol/B1: 2.57098  Sterimol/B2: 5.12954  Sterimol/B3: 6.49571
  Sterimol/B4: 7.00672  Sterimol/L: 13.8905 
 
 Surface and Volume Properties
  Accessible surface: 579.169  Positive charged surface: 347.656  Negative charged surface: 231.513  Volume: 303.125
  Hydrophobic surface: 309.057  Hydrophilic surface: 270.112
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.