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CHEMBRIDGE-ZINC03003812

 MMsINC code: MMs00751703
Type: Neutral
Formula: C12H17Cl2NO
SMILES:   Clc1cc(OCCNCCCC)ccc1Cl
InChI:   InChI=1/C12H17Cl2NO/c1-2-3-6-15-7-8-16-10-4-5-11(13)12(14)9-10/h4-5,9,15H,2-3,6-8H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.2487 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.18 g/mol  logS: -3.71498  SlogP: 3.7619  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0439271  Sterimol/B1: 3.01782  Sterimol/B2: 3.10963  Sterimol/B3: 3.81055
  Sterimol/B4: 5.25337  Sterimol/L: 17.4445 
 
 Surface and Volume Properties
  Accessible surface: 512.613  Positive charged surface: 305.026  Negative charged surface: 207.587  Volume: 249.125
  Hydrophobic surface: 467.575  Hydrophilic surface: 45.038
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00751704
CHEMBRIDGE-ZINC03003812