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CHEMBRIDGE-ZINC02885660

 MMsINC code: MMs00735743
Type: Neutral
Formula: C13H20ClNO
SMILES:   Clc1cc(OCCCN(CC)CC)ccc1
InChI:   InChI=1/C13H20ClNO/c1-3-15(4-2)9-6-10-16-13-8-5-7-12(14)11-13/h5,7-8,11H,3-4,6,9-10H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.0937 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.762 g/mol  logS: -2.92363  SlogP: 3.4507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0477255  Sterimol/B1: 2.46134  Sterimol/B2: 2.55027  Sterimol/B3: 4.40419
  Sterimol/B4: 6.29743  Sterimol/L: 15.1748 
 
 Surface and Volume Properties
  Accessible surface: 511.613  Positive charged surface: 321.34  Negative charged surface: 190.273  Volume: 249.625
  Hydrophobic surface: 461.159  Hydrophilic surface: 50.454
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00735744
CHEMBRIDGE-ZINC02885660