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CHEMBRIDGE-ZINC02494394

 MMsINC code: MMs00711216
Type: Neutral
Formula: C14H22ClNO
SMILES:   Clc1ccc(OCCCCN(CC)CC)cc1
InChI:   InChI=1/C14H22ClNO/c1-3-16(4-2)11-5-6-12-17-14-9-7-13(15)8-10-14/h7-10H,3-6,11-12H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.9451 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.789 g/mol  logS: -3.1254  SlogP: 3.8408  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.040615  Sterimol/B1: 2.12103  Sterimol/B2: 2.45004  Sterimol/B3: 4.35993
  Sterimol/B4: 6.38812  Sterimol/L: 17.0853 
 
 Surface and Volume Properties
  Accessible surface: 541.186  Positive charged surface: 348.262  Negative charged surface: 192.924  Volume: 269.5
  Hydrophobic surface: 490.929  Hydrophilic surface: 50.257
 
 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


MMs00711217
CHEMBRIDGE-ZINC02494394