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PUBCHEM-ZINC06069553

 MMsINC code: MMs03522449
Type: Neutral
Formula: C10H14N2O6
SMILES:   O1C(CO)C(O)C(O)C1N1C(=CC(=O)NC1=O)C
InChI:   InChI=1/C10H14N2O6/c1-4-2-6(14)11-10(17)12(4)9-8(16)7(15)5(3-13)18-9/h2,5,7-9,13,15-16H,3H2,1H3,(H,11,14,17)/t5-,7-,8-,9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.37 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.23 g/mol  logS: -0.17781  SlogP: -2.119  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171086  Sterimol/B1: 2.19146  Sterimol/B2: 2.40829  Sterimol/B3: 4.9403
  Sterimol/B4: 6.00479  Sterimol/L: 12.1705 
 
 Surface and Volume Properties
  Accessible surface: 432.105  Positive charged surface: 284.88  Negative charged surface: 147.225  Volume: 215.75
  Hydrophobic surface: 184.039  Hydrophilic surface: 248.066
 
 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.