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PUBCHEM-ZINC06521150

 MMsINC code: MMs03779551
Type: Neutral
Formula: C11H16N2O6
SMILES:   O1C(OC)(CO)C(O)CC1N1C=C(C)C(=O)NC1=O
InChI:   InChI=1/C11H16N2O6/c1-6-4-13(10(17)12-9(6)16)8-3-7(15)11(5-14,18-2)19-8/h4,7-8,14-15H,3,5H2,1-2H3,(H,12,16,17)/t7-,8+,11+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.8282 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.257 g/mol  logS: -0.49151  SlogP: -1.1157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.197639  Sterimol/B1: 2.90077  Sterimol/B2: 3.26338  Sterimol/B3: 4.88105
  Sterimol/B4: 5.37941  Sterimol/L: 12.8551 
 
 Surface and Volume Properties
  Accessible surface: 466.962  Positive charged surface: 337.43  Negative charged surface: 129.531  Volume: 234.5
  Hydrophobic surface: 272.988  Hydrophilic surface: 193.974
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.