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MAYBRIDGE-ZINC03045832

 MMsINC code: MMs02159925
Type: Neutral
Formula: C18H21Cl2NO2
SMILES:   Clc1cc(Cl)ccc1OCCCCCCOc1ccc(N)cc1
InChI:   InChI=1/C18H21Cl2NO2/c19-14-5-10-18(17(20)13-14)23-12-4-2-1-3-11-22-16-8-6-15(21)7-9-16/h5-10,13H,1-4,11-12,21H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.3424 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.277 g/mol  logS: -5.27652  SlogP: 5.5938  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0066443  Sterimol/B1: 2.37531  Sterimol/B2: 2.37679  Sterimol/B3: 3.00112
  Sterimol/B4: 6.22749  Sterimol/L: 23.2117 
 
 Surface and Volume Properties
  Accessible surface: 657.786  Positive charged surface: 372.076  Negative charged surface: 285.711  Volume: 333
  Hydrophobic surface: 587.079  Hydrophilic surface: 70.707
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.