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PUBCHEM-ZINC05599695

 MMsINC code: MMs03319713
Type: Neutral
Formula: C18H32N2O4
SMILES:   O(CC(OCCN(C)C)COCCN(C)C)c1ccccc1OC
InChI:   InChI=1/C18H32N2O4/c1-19(2)10-12-22-14-16(23-13-11-20(3)4)15-24-18-9-7-6-8-17(18)21-5/h6-9,16H,10-15H2,1-5H3/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.851 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.464 g/mol  logS: -1.5667  SlogP: 1.599  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0992903  Sterimol/B1: 2.8525  Sterimol/B2: 3.56369  Sterimol/B3: 5.38001
  Sterimol/B4: 8.8263  Sterimol/L: 16.841 
 
 Surface and Volume Properties
  Accessible surface: 673.614  Positive charged surface: 599.972  Negative charged surface: 73.6414  Volume: 360.75
  Hydrophobic surface: 661.964  Hydrophilic surface: 11.65
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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


MMs03319714
PUBCHEM-ZINC05599695