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PUBCHEM-ZINC03842794

 MMsINC code: MMs03077780
Type: Neutral
Formula: C11H16N2O5
SMILES:   O1C(CO)(C)C(O)CC1N1C=C(C)C(=O)NC1=O
InChI:   InChI=1/C11H16N2O5/c1-6-4-13(10(17)12-9(6)16)8-3-7(15)11(2,5-14)18-8/h4,7-8,14-15H,3,5H2,1-2H3,(H,12,16,17)/t7-,8+,11+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.762 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.258 g/mol  logS: -0.62012  SlogP: -0.6997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133467  Sterimol/B1: 2.75465  Sterimol/B2: 3.06717  Sterimol/B3: 4.16985
  Sterimol/B4: 5.08217  Sterimol/L: 12.7969 
 
 Surface and Volume Properties
  Accessible surface: 450.683  Positive charged surface: 305.378  Negative charged surface: 145.305  Volume: 228.5
  Hydrophobic surface: 237.566  Hydrophilic surface: 213.117
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.