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PUBCHEM-ZINC06184872

 MMsINC code: MMs03585860
Type: Ionized
Formula: C5H15N2O3+
SMILES:   OC(C(N)C([NH3+])CO)CO
InChI:   InChI=1/C5H14N2O3/c6-3(1-8)5(7)4(10)2-9/h3-5,8-10H,1-2,6-7H2/p+1/t3-,4+,5-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.5019 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 151.186 g/mol  logS: 1.65875  SlogP: -3.7303  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0996209  Sterimol/B1: 2.67132  Sterimol/B2: 3.13525  Sterimol/B3: 3.60822
  Sterimol/B4: 3.95494  Sterimol/L: 11.5483 
 
 Surface and Volume Properties
  Accessible surface: 339.484  Positive charged surface: 288.155  Negative charged surface: 51.329  Volume: 146.25
  Hydrophobic surface: 120.847  Hydrophilic surface: 218.637
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03585859
PUBCHEM-ZINC06184872