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PUBCHEM-ZINC03794610

 MMsINC code: MMs03076375
Type: Neutral
Formula: C12H14N2O6
SMILES:   O1C(CO)C(O)C(O)C1N1C=C(C#CC)C(=O)NC1=O
InChI:   InChI=1/C12H14N2O6/c1-2-3-6-4-14(12(19)13-10(6)18)11-9(17)8(16)7(5-15)20-11/h4,7-9,11,15-17H,5H2,1H3,(H,13,18,19)/t7-,8-,9+,11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.5822 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.252 g/mol  logS: -1.13029  SlogP: -2.11559  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0921071  Sterimol/B1: 3.13397  Sterimol/B2: 3.64452  Sterimol/B3: 4.52682
  Sterimol/B4: 5.69012  Sterimol/L: 15.2709 
 
 Surface and Volume Properties
  Accessible surface: 495.745  Positive charged surface: 319.664  Negative charged surface: 176.081  Volume: 243.125
  Hydrophobic surface: 231.183  Hydrophilic surface: 264.562
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.