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PUBCHEM-ZINC06411924

 MMsINC code: MMs03715105
Type: Ionized
Formula: C11H27N2O3+
SMILES:   OCC([NH2+]CC([O-])C[NH2+]C(CC)CO)CC
InChI:   InChI=1/C11H25N2O3/c1-3-9(7-14)12-5-11(16)6-13-10(4-2)8-15/h9-15H,3-8H2,1-2H3/q-1/p+2/t9-,10+,11-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-5.4748 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.348 g/mol  logS: 0.4025  SlogP: -2.5459  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.060771  Sterimol/B1: 2.51633  Sterimol/B2: 2.9958  Sterimol/B3: 4.25483
  Sterimol/B4: 5.62747  Sterimol/L: 14.5304 
 
 Surface and Volume Properties
  Accessible surface: 516  Positive charged surface: 417.959  Negative charged surface: 98.0405  Volume: 251.875
  Hydrophobic surface: 336.234  Hydrophilic surface: 179.766
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 1  Basic groups: 2
  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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Parent related molecule:


MMs03715104
PUBCHEM-ZINC06411924