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PUBCHEM-ZINC02862869

 MMsINC code: MMs02945184
Type: Neutral
Formula: C14H16ClNO
SMILES:   Clc1ccc(OCC#CCN2CCCC2)cc1
InChI:   InChI=1/C14H16ClNO/c15-13-5-7-14(8-6-13)17-12-4-3-11-16-9-1-2-10-16/h5-8H,1-2,9-12H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.8694 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.741 g/mol  logS: -3.54806  SlogP: 2.81801  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0284324  Sterimol/B1: 2.66806  Sterimol/B2: 2.74436  Sterimol/B3: 3.62882
  Sterimol/B4: 5.37676  Sterimol/L: 17.4434 
 
 Surface and Volume Properties
  Accessible surface: 512.287  Positive charged surface: 311.959  Negative charged surface: 200.328  Volume: 251.375
  Hydrophobic surface: 454.943  Hydrophilic surface: 57.344
 
 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


MMs02945185
PUBCHEM-ZINC02862869