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ACROSORGANICS-ZINC03860963

 MMsINC code: MMs00015674
Type: Ionized
Formula: C14H34N2O4+2
SMILES:   OC(C[NH+](CC(O)C)CC[NH+](CC(O)C)CC(O)C)C
InChI:   InChI=1/C14H32N2O4/c1-11(17)7-15(8-12(2)18)5-6-16(9-13(3)19)10-14(4)20/h11-14,17-20H,5-10H2,1-4H3/p+2/t11-,12+,13-,14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.4317 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.436 g/mol  logS: 0.16378  SlogP: -3.7206  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114997  Sterimol/B1: 2.4335  Sterimol/B2: 2.78404  Sterimol/B3: 4.76076
  Sterimol/B4: 7.57528  Sterimol/L: 15.4049 
 
 Surface and Volume Properties
  Accessible surface: 576.003  Positive charged surface: 476.26  Negative charged surface: 99.7436  Volume: 321.25
  Hydrophobic surface: 350.451  Hydrophilic surface: 225.552
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 2
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs00015673
ACROSORGANICS-ZINC03860963