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PUBCHEM-ZINC05997354

 MMsINC code: MMs03481355
Type: Ionized
Formula: C6H13N2O4+
SMILES:   O(C(=O)C(NC(=O)C[NH3+])CO)C
InChI:   InChI=1/C6H12N2O4/c1-12-6(11)4(3-9)8-5(10)2-7/h4,9H,2-3,7H2,1H3,(H,8,10)/p+1/t4-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.785 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.18 g/mol  logS: 0.36429  SlogP: -3.1216  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0801727  Sterimol/B1: 2.55384  Sterimol/B2: 2.79858  Sterimol/B3: 3.3456
  Sterimol/B4: 4.79109  Sterimol/L: 12.8435 
 
 Surface and Volume Properties
  Accessible surface: 382.521  Positive charged surface: 308.585  Negative charged surface: 73.936  Volume: 163.75
  Hydrophobic surface: 187.224  Hydrophilic surface: 195.297
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs03481354
PUBCHEM-ZINC05997354