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PUBCHEM-ZINC06614435

 MMsINC code: MMs03819566
Type: Ionized
Formula: C8H16N2O4
SMILES:   OC1C([O-])C([NH2+]CC1NC(=O)C)CO
InChI:   InChI=1/C8H15N2O4/c1-4(12)10-5-2-9-6(3-11)8(14)7(5)13/h5-9,11,13H,2-3H2,1H3,(H,10,12)/q-1/p+1/t5-,6+,7-,8+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.6495 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.226 g/mol  logS: 0.87424  SlogP: -3.411  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0828846  Sterimol/B1: 2.75789  Sterimol/B2: 3.22703  Sterimol/B3: 3.30023
  Sterimol/B4: 4.86163  Sterimol/L: 12.9191 
 
 Surface and Volume Properties
  Accessible surface: 399.96  Positive charged surface: 286.424  Negative charged surface: 113.536  Volume: 187.375
  Hydrophobic surface: 216.269  Hydrophilic surface: 183.691
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 1  Basic groups: 1
  Chiral centers: 4
 
 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:


MMs03819565
PUBCHEM-ZINC06614435