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PUBCHEM-ZINC05846480

 MMsINC code: MMs03413935
Type: Neutral
Formula: C15H21Cl2NO2
SMILES:   Clc1cc(Cl)ccc1OCC1(COC1)CN(CC)CC
InChI:   InChI=1/C15H21Cl2NO2/c1-3-18(4-2)8-15(9-19-10-15)11-20-14-6-5-12(16)7-13(14)17/h5-7H,3-4,8-11H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.5112 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.244 g/mol  logS: -3.69852  SlogP: 3.7306  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.184655  Sterimol/B1: 2.04532  Sterimol/B2: 3.21848  Sterimol/B3: 6.53472
  Sterimol/B4: 6.54317  Sterimol/L: 14.1867 
 
 Surface and Volume Properties
  Accessible surface: 542.096  Positive charged surface: 261.519  Negative charged surface: 236.17  Volume: 297.25
  Hydrophobic surface: 444.54  Hydrophilic surface: 97.556
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03413936
PUBCHEM-ZINC05846480