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CHEMBRIDGE-ZINC02385123

 MMsINC code: MMs00708638
Type: Neutral
Formula: C11H16ClNO2
SMILES:   Clc1ccc(OCCNCCOC)cc1
InChI:   InChI=1/C11H16ClNO2/c1-14-8-6-13-7-9-15-11-4-2-10(12)3-5-11/h2-5,13H,6-9H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.3038 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.707 g/mol  logS: -2.07913  SlogP: 1.9548  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0835885  Sterimol/B1: 2.32567  Sterimol/B2: 2.54466  Sterimol/B3: 4.50442
  Sterimol/B4: 5.87669  Sterimol/L: 15.9777 
 
 Surface and Volume Properties
  Accessible surface: 486.07  Positive charged surface: 337.007  Negative charged surface: 149.063  Volume: 226
  Hydrophobic surface: 462.169  Hydrophilic surface: 23.901
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00708639
CHEMBRIDGE-ZINC02385123