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PUBCHEM-ZINC02932210

 MMsINC code: MMs02961789
Type: Neutral
Formula: C13H17Cl2NO
SMILES:   Clc1cccc(Cl)c1OCCCN1CCCC1
InChI:   InChI=1/C13H17Cl2NO/c14-11-5-3-6-12(15)13(11)17-10-4-9-16-7-1-2-8-16/h3,5-6H,1-2,4,7-10H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.6108 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.191 g/mol  logS: -3.55588  SlogP: 3.8581  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0409827  Sterimol/B1: 2.88448  Sterimol/B2: 3.63257  Sterimol/B3: 4.62942
  Sterimol/B4: 4.67657  Sterimol/L: 15.7261 
 
 Surface and Volume Properties
  Accessible surface: 507.083  Positive charged surface: 303.191  Negative charged surface: 203.892  Volume: 254.75
  Hydrophobic surface: 497.879  Hydrophilic surface: 9.204
 
 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


MMs02961790
PUBCHEM-ZINC02932210