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PUBCHEM-ZINC06521179

 MMsINC code: MMs03779582
Type: Neutral
Formula: C12H14N2O6
SMILES:   O1C(C#C)(CO)C(O)C(O)C1N1C=C(C)C(=O)NC1=O
InChI:   InChI=1/C12H14N2O6/c1-3-12(5-15)8(17)7(16)10(20-12)14-4-6(2)9(18)13-11(14)19/h1,4,7-8,10,15-17H,5H2,2H3,(H,13,18,19)/t7-,8+,10-,12+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.5915 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.252 g/mol  logS: -0.80725  SlogP: -2.11559  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134691  Sterimol/B1: 2.42598  Sterimol/B2: 3.28397  Sterimol/B3: 3.69261
  Sterimol/B4: 6.7364  Sterimol/L: 12.0845 
 
 Surface and Volume Properties
  Accessible surface: 461.412  Positive charged surface: 291.18  Negative charged surface: 170.232  Volume: 243.5
  Hydrophobic surface: 220.148  Hydrophilic surface: 241.264
 
 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


MMs03779583
PUBCHEM-ZINC06521179