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PUBCHEM-ZINC05131896

 MMsINC code: MMs03206812
Type: Neutral
Formula: C6H12N2O5
SMILES:   OC(=O)C(NC(=O)C(N)CO)CO
InChI:   InChI=1/C6H12N2O5/c7-3(1-9)5(11)8-4(2-10)6(12)13/h3-4,9-10H,1-2,7H2,(H,8,11)(H,12,13)/t3-,4+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.5498 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.171 g/mol  logS: 0.95477  SlogP: -3.1323  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144838  Sterimol/B1: 3.19845  Sterimol/B2: 3.33206  Sterimol/B3: 3.80238
  Sterimol/B4: 4.13876  Sterimol/L: 11.548 
 
 Surface and Volume Properties
  Accessible surface: 383.802  Positive charged surface: 274.143  Negative charged surface: 109.659  Volume: 165.375
  Hydrophobic surface: 106.191  Hydrophilic surface: 277.611
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.