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PUBCHEM-ZINC05541882

 MMsINC code: MMs03302374
Type: Neutral
Formula: C11H13NO4
SMILES:   Oc1ccc(cc1/C(=N\O)/CCC(O)=O)C
InChI:   InChI=1/C11H13NO4/c1-7-2-4-10(13)8(6-7)9(12-16)3-5-11(14)15/h2,4,6,13,16H,3,5H2,1H3,(H,14,15)/b12-9+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.828 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.228 g/mol  logS: -1.37666  SlogP: 1.74372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0708472  Sterimol/B1: 2.10866  Sterimol/B2: 2.69855  Sterimol/B3: 3.15393
  Sterimol/B4: 7.46035  Sterimol/L: 12.045 
 
 Surface and Volume Properties
  Accessible surface: 432.502  Positive charged surface: 269.029  Negative charged surface: 163.473  Volume: 206.25
  Hydrophobic surface: 230.64  Hydrophilic surface: 201.862
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs03302375
PUBCHEM-ZINC05541882