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PUBCHEM-ZINC06524841

 MMsINC code: MMs03782888
Type: Neutral
Formula: C10H12N2O6
SMILES:   O1C2C(C(O)C1N1C=CC(=O)NC1=O)C(OC2)O
InChI:   InChI=1/C10H12N2O6/c13-5-1-2-12(10(16)11-5)8-7(14)6-4(18-8)3-17-9(6)15/h1-2,4,6-9,14-15H,3H2,(H,11,13,16)/t4-,6-,7-,8+,9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.6374 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.214 g/mol  logS: -0.32273  SlogP: -1.8975  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154044  Sterimol/B1: 2.48769  Sterimol/B2: 3.51658  Sterimol/B3: 3.79838
  Sterimol/B4: 5.39857  Sterimol/L: 12.3826 
 
 Surface and Volume Properties
  Accessible surface: 412.504  Positive charged surface: 271.952  Negative charged surface: 140.552  Volume: 204.125
  Hydrophobic surface: 188.5  Hydrophilic surface: 224.004
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.