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CHEMBRIDGE-ZINC02931005

 MMsINC code: MMs00741936
Type: Neutral
Formula: C12H17Cl2NO
SMILES:   Clc1c(OCCNCCCC)cccc1Cl
InChI:   InChI=1/C12H17Cl2NO/c1-2-3-7-15-8-9-16-11-6-4-5-10(13)12(11)14/h4-6,15H,2-3,7-9H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.151 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: 0.0447837  Sterimol/B1: 2.55735  Sterimol/B2: 4.07151  Sterimol/B3: 4.10306
  Sterimol/B4: 5.27402  Sterimol/L: 16.264 
 
 Surface and Volume Properties
  Accessible surface: 511.896  Positive charged surface: 307.742  Negative charged surface: 204.154  Volume: 249.75
  Hydrophobic surface: 471.226  Hydrophilic surface: 40.67
 
 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


MMs00741937
CHEMBRIDGE-ZINC02931005