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PUBCHEM-ZINC06521144

 MMsINC code: MMs03779545
Type: Neutral
Formula: C12H14N2O5
SMILES:   O1C(C#C)(CO)C(O)CC1N1C=C(C)C(=O)NC1=O
InChI:   InChI=1/C12H14N2O5/c1-3-12(6-15)8(16)4-9(19-12)14-5-7(2)10(17)13-11(14)18/h1,5,8-9,15-16H,4,6H2,2H3,(H,13,17,18)/t8-,9+,12+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.951 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.253 g/mol  logS: -1.21156  SlogP: -1.08639  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141909  Sterimol/B1: 3.11198  Sterimol/B2: 3.22532  Sterimol/B3: 4.26083
  Sterimol/B4: 5.317  Sterimol/L: 12.7647 
 
 Surface and Volume Properties
  Accessible surface: 470.534  Positive charged surface: 287.392  Negative charged surface: 183.142  Volume: 234.625
  Hydrophobic surface: 270.938  Hydrophilic surface: 199.596
 
 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.