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PUBCHEM-ZINC06521426

 MMsINC code: MMs03779813
Type: Neutral
Formula: C10H14N2O6
SMILES:   O1C(CO)C(O)C(O)C1N1C=C(C)C(=O)NC1=O
InChI:   InChI=1/C10H14N2O6/c1-4-2-12(10(17)11-8(4)16)9-7(15)6(14)5(3-13)18-9/h2,5-7,9,13-15H,3H2,1H3,(H,11,16,17)/t5-,6-,7-,9+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.7197 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.23 g/mol  logS: 0.1114  SlogP: -2.119  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161709  Sterimol/B1: 2.13068  Sterimol/B2: 3.47419  Sterimol/B3: 3.9362
  Sterimol/B4: 6.9588  Sterimol/L: 11.4131 
 
 Surface and Volume Properties
  Accessible surface: 431.199  Positive charged surface: 296.934  Negative charged surface: 134.265  Volume: 211.875
  Hydrophobic surface: 184.292  Hydrophilic surface: 246.907
 
 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.