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NCID-ZINC04887288

 MMsINC code: MMs02412663
Type: Neutral
Formula: C11H16N2O6
SMILES:   O1C(C)C(O)C(O)C(O)C1N1C=C(C)C(=O)NC1=O
InChI:   InChI=1/C11H16N2O6/c1-4-3-13(11(18)12-9(4)17)10-8(16)7(15)6(14)5(2)19-10/h3,5-8,10,14-16H,1-2H3,(H,12,17,18)/t5-,6+,7+,8+,10+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.9215 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.257 g/mol  logS: -0.21581  SlogP: -1.7305  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167719  Sterimol/B1: 2.88743  Sterimol/B2: 3.50686  Sterimol/B3: 4.54603
  Sterimol/B4: 5.42912  Sterimol/L: 11.5945 
 
 Surface and Volume Properties
  Accessible surface: 434.508  Positive charged surface: 284.792  Negative charged surface: 149.716  Volume: 229.125
  Hydrophobic surface: 193.933  Hydrophilic surface: 240.575
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.