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PUBCHEM-ZINC05423871

 MMsINC code: MMs03265505
Type: Tautomer
Formula: C13H14N2O5
SMILES:   OC1=C(C)C(=O)c2n3c(C(O)C(N)C3)c(c2C1=O)CO
InChI:   InChI=1/C13H14N2O5/c1-4-10(17)9-7(13(20)11(4)18)5(3-16)8-12(19)6(14)2-15(8)9/h6,12,16,18-19H,2-3,14H2,1H3/t6-,12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.264 g/mol  logS: -0.3657  SlogP: 0.194  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0617387  Sterimol/B1: 2.71141  Sterimol/B2: 3.11577  Sterimol/B3: 3.22849
  Sterimol/B4: 7.12775  Sterimol/L: 12.638 
 
 Surface and Volume Properties
  Accessible surface: 468.485  Positive charged surface: 330.116  Negative charged surface: 138.369  Volume: 239.75
  Hydrophobic surface: 204.479  Hydrophilic surface: 264.006
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs03265504
PUBCHEM-ZINC05423871