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PUBCHEM-ZINC05835183

MMsINC code: MMs03407650

Type: Neutral
Formula: C9H14N2O6
SMILES:   O1C(CO)C(O)C(O)C1N1C=CC(O)NC1=O
InChI:   InChI=1/C9H14N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4-8,12-15H,3H2,(H,10,16)/t4-,5-,6-,7-,8+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=38.2184 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.219 g/mol  logS: 0.83747  SlogP: -2.7173  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109528  Sterimol/B1: 2.68929  Sterimol/B2: 2.99251  Sterimol/B3: 4.02082
  Sterimol/B4: 5.75664  Sterimol/L: 12.047 
 
 Surface and Volume Properties
  Accessible surface: 416.943  Positive charged surface: 303.358  Negative charged surface: 113.585  Volume: 204.75
  Hydrophobic surface: 160.828  Hydrophilic surface: 256.115
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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.