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PUBCHEM-ZINC06020767

 MMsINC code: MMs03495927
Type: Neutral
Formula: C11H26N2O3
SMILES:   OC(CN(CC(O)C)CCNCC(O)C)C
InChI:   InChI=1/C11H26N2O3/c1-9(14)6-12-4-5-13(7-10(2)15)8-11(3)16/h9-12,14-16H,4-8H2,1-3H3/t9-,10+,11+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.3634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.34 g/mol  logS: 0.37062  SlogP: -0.9796  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.071296  Sterimol/B1: 2.86922  Sterimol/B2: 3.38057  Sterimol/B3: 3.60929
  Sterimol/B4: 5.80826  Sterimol/L: 15.7494 
 
 Surface and Volume Properties
  Accessible surface: 503.365  Positive charged surface: 386.819  Negative charged surface: 116.547  Volume: 249.25
  Hydrophobic surface: 310.845  Hydrophilic surface: 192.52
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03495928
PUBCHEM-ZINC06020767