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NCID-ZINC01608752

 MMsINC code: MMs02260168
Type: Neutral
Formula: C12H28N2O4
SMILES:   OC(CN(CCN(CC(O)C)CCO)CCO)C
InChI:   InChI=1/C12H28N2O4/c1-11(17)9-13(5-7-15)3-4-14(6-8-16)10-12(2)18/h11-12,15-18H,3-10H2,1-2H3/t11-,12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.396 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.366 g/mol  logS: 0.76942  SlogP: -1.6634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.180547  Sterimol/B1: 2.32371  Sterimol/B2: 2.99633  Sterimol/B3: 5.99884
  Sterimol/B4: 7.16735  Sterimol/L: 12.9378 
 
 Surface and Volume Properties
  Accessible surface: 528.169  Positive charged surface: 427.57  Negative charged surface: 100.6  Volume: 274.5
  Hydrophobic surface: 325.57  Hydrophilic surface: 202.599
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02260169
NCID-ZINC01608752