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CHEMBLOCK-ZINC04127095

 MMsINC code: MMs00543091
Type: Neutral
Formula: C12H16N2O6
SMILES:   O1CC2OC(OC2C(O)C1N1C=CC(=O)NC1=O)(C)C
InChI:   InChI=1/C12H16N2O6/c1-12(2)19-6-5-18-10(8(16)9(6)20-12)14-4-3-7(15)13-11(14)17/h3-4,6,8-10,16H,5H2,1-2H3,(H,13,15,17)/t6-,8-,9-,10+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.4617 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.268 g/mol  logS: -1.42123  SlogP: -0.7108  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140444  Sterimol/B1: 3.8598  Sterimol/B2: 3.99005  Sterimol/B3: 3.99694
  Sterimol/B4: 4.7355  Sterimol/L: 14.0976 
 
 Surface and Volume Properties
  Accessible surface: 457.404  Positive charged surface: 303.393  Negative charged surface: 154.011  Volume: 243.75
  Hydrophobic surface: 260.326  Hydrophilic surface: 197.078
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.