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ASINEX-ZINC02598912

 MMsINC code: MMs00275680
Type: Neutral
Formula: C13H19Cl2NO
SMILES:   Clc1c(cccc1Cl)CNCCCOC(C)C
InChI:   InChI=1/C13H19Cl2NO/c1-10(2)17-8-4-7-16-9-11-5-3-6-12(14)13(11)15/h3,5-6,10,16H,4,7-9H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.1109 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.207 g/mol  logS: -3.59279  SlogP: 4.1645  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0410699  Sterimol/B1: 2.57688  Sterimol/B2: 2.65168  Sterimol/B3: 3.8673
  Sterimol/B4: 6.16008  Sterimol/L: 16.8406 
 
 Surface and Volume Properties
  Accessible surface: 537.912  Positive charged surface: 315.554  Negative charged surface: 222.358  Volume: 267.875
  Hydrophobic surface: 473.716  Hydrophilic surface: 64.196
 
 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


MMs00275681
ASINEX-ZINC02598912