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PUBCHEM-ZINC06524738

 MMsINC code: MMs03782791
Type: Neutral
Formula: C10H12N2O6
SMILES:   O1C(CO)C2(OC2)C(O)C1N1C=CC(=O)NC1=O
InChI:   InChI=1/C10H12N2O6/c13-3-5-10(4-17-10)7(15)8(18-5)12-2-1-6(14)11-9(12)16/h1-2,5,7-8,13,15H,3-4H2,(H,11,14,16)/t5-,7+,8-,10+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.1825 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.214 g/mol  logS: -0.36567  SlogP: -2.101  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.121082  Sterimol/B1: 2.49516  Sterimol/B2: 3.90339  Sterimol/B3: 4.01045
  Sterimol/B4: 5.057  Sterimol/L: 12.337 
 
 Surface and Volume Properties
  Accessible surface: 425.393  Positive charged surface: 254.866  Negative charged surface: 170.527  Volume: 209.625
  Hydrophobic surface: 200.74  Hydrophilic surface: 224.653
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.