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PUBCHEM-ZINC02527979

 MMsINC code: MMs02893855
Type: Ionized
Formula: C13H14N2O6-2
SMILES:   Oc1c(\C=N\C(CCC(=O)[O-])C(=O)[O-])c(cnc1C)CO
InChI:   InChI=1/C13H16N2O6/c1-7-12(19)9(8(6-16)4-14-7)5-15-10(13(20)21)2-3-11(17)18/h4-5,10,16,19H,2-3,6H2,1H3,(H,17,18)(H,20,21)/p-2/b15-5+/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.7465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.263 g/mol  logS: -0.54635  SlogP: -2.07818  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144021  Sterimol/B1: 2.03921  Sterimol/B2: 4.42231  Sterimol/B3: 4.96517
  Sterimol/B4: 8.46938  Sterimol/L: 13.3415 
 
 Surface and Volume Properties
  Accessible surface: 513.165  Positive charged surface: 304.791  Negative charged surface: 208.374  Volume: 254
  Hydrophobic surface: 243.186  Hydrophilic surface: 269.979
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 4  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs02893854
PUBCHEM-ZINC02527979