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CHEMBRIDGE-ZINC02494482

 MMsINC code: MMs00711248
Type: Neutral
Formula: C13H20ClNO
SMILES:   Clc1ccccc1OCCCN(CC)CC
InChI:   InChI=1/C13H20ClNO/c1-3-15(4-2)10-7-11-16-13-9-6-5-8-12(13)14/h5-6,8-9H,3-4,7,10-11H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.9907 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: 0.0519298  Sterimol/B1: 2.8225  Sterimol/B2: 3.1014  Sterimol/B3: 3.78692
  Sterimol/B4: 6.11306  Sterimol/L: 15.161 
 
 Surface and Volume Properties
  Accessible surface: 510.644  Positive charged surface: 324.142  Negative charged surface: 186.502  Volume: 252
  Hydrophobic surface: 465.348  Hydrophilic surface: 45.296
 
 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


MMs00711249
CHEMBRIDGE-ZINC02494482