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PUBCHEM-ZINC05956145

MMsINC code: MMs03459506

Type: Neutral
Formula: C11H16N2O6
SMILES:   O1C(CO)C(O)C(O)C1N1C=C(CC)C(=O)NC1=O
InChI:   InChI=1/C11H16N2O6/c1-2-5-3-13(11(18)12-9(5)17)10-8(16)7(15)6(4-14)19-10/h3,6-8,10,14-16H,2,4H2,1H3,(H,12,17,18)/t6-,7-,8-,10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=44.3244 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.257 g/mol  logS: -0.40382  SlogP: -1.7289  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129908  Sterimol/B1: 2.30981  Sterimol/B2: 4.14806  Sterimol/B3: 4.3717
  Sterimol/B4: 4.88718  Sterimol/L: 13.5389 
 
 Surface and Volume Properties
  Accessible surface: 471.933  Positive charged surface: 326.123  Negative charged surface: 145.811  Volume: 232.125
  Hydrophobic surface: 201.189  Hydrophilic surface: 270.744
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.