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CHEMBRIDGE-ZINC02822725

 MMsINC code: MMs00719446
Type: Neutral
Formula: C13H19Cl2NO
SMILES:   Clc1ccc(Cl)cc1OCCCNC(CC)C
InChI:   InChI=1/C13H19Cl2NO/c1-3-10(2)16-7-4-8-17-13-9-11(14)5-6-12(13)15/h5-6,9-10,16H,3-4,7-8H2,1-2H3/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.8412 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.207 g/mol  logS: -3.72874  SlogP: 4.1504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0537199  Sterimol/B1: 2.48896  Sterimol/B2: 3.40637  Sterimol/B3: 4.74592
  Sterimol/B4: 5.99261  Sterimol/L: 15.879 
 
 Surface and Volume Properties
  Accessible surface: 532.721  Positive charged surface: 296.909  Negative charged surface: 235.812  Volume: 264.75
  Hydrophobic surface: 480.879  Hydrophilic surface: 51.842
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs00719447
CHEMBRIDGE-ZINC02822725