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CHEMBRIDGE-ZINC03002257

 MMsINC code: MMs00750618
Type: Neutral
Formula: C13H19Cl2NO3
SMILES:   Clc1cc(OCCOCCNCCOC)ccc1Cl
InChI:   InChI=1/C13H19Cl2NO3/c1-17-6-4-16-5-7-18-8-9-19-11-2-3-12(14)13(15)10-11/h2-3,10,16H,4-9H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.6735 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.205 g/mol  logS: -2.95606  SlogP: 2.6248  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106276  Sterimol/B1: 2.48797  Sterimol/B2: 3.04297  Sterimol/B3: 4.96521
  Sterimol/B4: 7.14219  Sterimol/L: 17.0028 
 
 Surface and Volume Properties
  Accessible surface: 593.736  Positive charged surface: 404.29  Negative charged surface: 189.446  Volume: 282.75
  Hydrophobic surface: 564.546  Hydrophilic surface: 29.19
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs00750619
CHEMBRIDGE-ZINC03002257