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PUBCHEM-ZINC02379100

 MMsINC code: MMs02885788
Type: Neutral
Formula: C6H12N2O5
SMILES:   O(N)CCN(CC(O)=O)CC(O)=O
InChI:   InChI=1/C6H12N2O5/c7-13-2-1-8(3-5(9)10)4-6(11)12/h1-4,7H2,(H,9,10)(H,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.7992 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.171 g/mol  logS: 0.29133  SlogP: -1.6521  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.211956  Sterimol/B1: 2.12711  Sterimol/B2: 2.66082  Sterimol/B3: 4.6066
  Sterimol/B4: 5.89033  Sterimol/L: 11.7374 
 
 Surface and Volume Properties
  Accessible surface: 378.517  Positive charged surface: 270.294  Negative charged surface: 108.222  Volume: 163.625
  Hydrophobic surface: 129.404  Hydrophilic surface: 249.113
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02885789
PUBCHEM-ZINC02379100