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CHEMBRIDGE-ZINC03003856

 MMsINC code: MMs00751738
Type: Neutral
Formula: C13H20ClNO
SMILES:   Clc1ccc(OCCN(CCCC)C)cc1
InChI:   InChI=1/C13H20ClNO/c1-3-4-9-15(2)10-11-16-13-7-5-12(14)6-8-13/h5-8H,3-4,9-11H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.214 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.762 g/mol  logS: -3.11164  SlogP: 3.4507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123903  Sterimol/B1: 2.20002  Sterimol/B2: 3.60059  Sterimol/B3: 3.78545
  Sterimol/B4: 7.02747  Sterimol/L: 14.9957 
 
 Surface and Volume Properties
  Accessible surface: 511.626  Positive charged surface: 341.052  Negative charged surface: 170.574  Volume: 254.25
  Hydrophobic surface: 485.029  Hydrophilic surface: 26.597
 
 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


MMs00751739
CHEMBRIDGE-ZINC03003856