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ENAMINE-ZINC05023554

 MMsINC code: MMs01577229
Type: Neutral
Formula: C13H18Cl3NO
SMILES:   Clc1cc(Cl)cc(Cl)c1OCCCN(CC)CC
InChI:   InChI=1/C13H18Cl3NO/c1-3-17(4-2)6-5-7-18-13-11(15)8-10(14)9-12(13)16/h8-9H,3-7H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.7156 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.652 g/mol  logS: -4.39221  SlogP: 4.7575  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0533392  Sterimol/B1: 2.08773  Sterimol/B2: 2.92567  Sterimol/B3: 4.198
  Sterimol/B4: 7.01737  Sterimol/L: 16.3765 
 
 Surface and Volume Properties
  Accessible surface: 545.872  Positive charged surface: 275.426  Negative charged surface: 270.446  Volume: 282.875
  Hydrophobic surface: 495.144  Hydrophilic surface: 50.728
 
 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


MMs01577230
ENAMINE-ZINC05023554