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APOLLO-ZINC04284675

 MMsINC code: MMs00058239
Type: Neutral
Formula: C8H9NO4
SMILES:   o1nc(C(OC)=O)c(C(=O)C)c1C
InChI:   InChI=1/C8H9NO4/c1-4(10)6-5(2)13-9-7(6)8(11)12-3/h1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.056 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.163 g/mol  logS: -1.19154  SlogP: 0.97222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0613227  Sterimol/B1: 2.89212  Sterimol/B2: 2.92222  Sterimol/B3: 3.5113
  Sterimol/B4: 5.60433  Sterimol/L: 11.6805 
 
 Surface and Volume Properties
  Accessible surface: 376.639  Positive charged surface: 222.795  Negative charged surface: 153.843  Volume: 163.5
  Hydrophobic surface: 271.437  Hydrophilic surface: 105.202
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.