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PUBCHEM-ZINC03872997

 MMsINC code: MMs03081643
Type: Neutral
Formula: C8H12N2O6
SMILES:   OC1C(O)C(O)C2N(C1CO)C(=O)C(=O)N2
InChI:   InChI=1/C8H12N2O6/c11-1-2-3(12)4(13)5(14)6-9-7(15)8(16)10(2)6/h2-6,11-14H,1H2,(H,9,15)/t2-,3-,4-,5-,6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.3238 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.192 g/mol  logS: 0.80206  SlogP: -4.2719  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163076  Sterimol/B1: 2.85067  Sterimol/B2: 3.25118  Sterimol/B3: 4.18347
  Sterimol/B4: 6.50771  Sterimol/L: 10.5735 
 
 Surface and Volume Properties
  Accessible surface: 379.378  Positive charged surface: 268.151  Negative charged surface: 111.227  Volume: 183
  Hydrophobic surface: 105.245  Hydrophilic surface: 274.133
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.