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CHEMBRIDGE-ZINC02898659

 MMsINC code: MMs00738379
Type: Neutral
Formula: C13H20ClNO
SMILES:   Clc1ccccc1OCCCNCCCC
InChI:   InChI=1/C13H20ClNO/c1-2-3-9-15-10-6-11-16-13-8-5-4-7-12(13)14/h4-5,7-8,15H,2-3,6,9-11H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.4535 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.762 g/mol  logS: -3.18246  SlogP: 3.4986  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0149708  Sterimol/B1: 2.3945  Sterimol/B2: 2.41653  Sterimol/B3: 4.20488
  Sterimol/B4: 4.85589  Sterimol/L: 18.4154 
 
 Surface and Volume Properties
  Accessible surface: 529.161  Positive charged surface: 350.257  Negative charged surface: 178.905  Volume: 251.875
  Hydrophobic surface: 485.284  Hydrophilic surface: 43.877
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00738380
CHEMBRIDGE-ZINC02898659