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PUBCHEM-ZINC02981189

 MMsINC code: MMs02973412
Type: Neutral
Formula: C13H19Cl2NO2
SMILES:   Clc1c(OCCOCCNC(C)C)cccc1Cl
InChI:   InChI=1/C13H19Cl2NO2/c1-10(2)16-6-7-17-8-9-18-12-5-3-4-11(14)13(12)15/h3-5,10,16H,6-9H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.169 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.206 g/mol  logS: -3.46784  SlogP: 3.3868  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0902512  Sterimol/B1: 3.71321  Sterimol/B2: 3.9967  Sterimol/B3: 4.88273
  Sterimol/B4: 4.91373  Sterimol/L: 15.7798 
 
 Surface and Volume Properties
  Accessible surface: 566.971  Positive charged surface: 347.85  Negative charged surface: 219.121  Volume: 273.75
  Hydrophobic surface: 506.82  Hydrophilic surface: 60.151
 
 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


MMs02973413
PUBCHEM-ZINC02981189