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CHEMBRIDGE-ZINC05008033

 MMsINC code: MMs00825308
Type: Neutral
Formula: C13H19Cl2NO
SMILES:   Clc1cccc(Cl)c1OCCCN(CC)CC
InChI:   InChI=1/C13H19Cl2NO/c1-3-16(4-2)9-6-10-17-13-11(14)7-5-8-12(13)15/h5,7-8H,3-4,6,9-10H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.7624 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.207 g/mol  logS: -3.65792  SlogP: 4.1041  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0508143  Sterimol/B1: 2.94117  Sterimol/B2: 3.12048  Sterimol/B3: 4.03246
  Sterimol/B4: 6.01319  Sterimol/L: 15.1912 
 
 Surface and Volume Properties
  Accessible surface: 519.541  Positive charged surface: 301.241  Negative charged surface: 218.3  Volume: 264.625
  Hydrophobic surface: 470.482  Hydrophilic surface: 49.059
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00825309
CHEMBRIDGE-ZINC05008033