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PUBCHEM-ZINC05760439

 MMsINC code: MMs03373852
Type: Neutral
Formula: C13H19Cl2NO2
SMILES:   Clc1c(OCC(O)CCNC(C)C)cccc1Cl
InChI:   InChI=1/C13H19Cl2NO2/c1-9(2)16-7-6-10(17)8-18-12-5-3-4-11(14)13(12)15/h3-5,9-10,16-17H,6-8H2,1-2H3/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.9047 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.206 g/mol  logS: -3.32443  SlogP: 3.1212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0349397  Sterimol/B1: 2.42813  Sterimol/B2: 2.94409  Sterimol/B3: 3.89676
  Sterimol/B4: 5.80647  Sterimol/L: 17.8009 
 
 Surface and Volume Properties
  Accessible surface: 547.709  Positive charged surface: 311.561  Negative charged surface: 236.147  Volume: 271.375
  Hydrophobic surface: 448.144  Hydrophilic surface: 99.565
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03373853
PUBCHEM-ZINC05760439