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CHEMBLOCK-ZINC02586697

 MMsINC code: MMs00533056
Type: Neutral
Formula: C13H15NO4
SMILES:   O=C1N(Cc2c1c(ccc2)C(O)=O)CCCOC
InChI:   InChI=1/C13H15NO4/c1-18-7-3-6-14-8-9-4-2-5-10(13(16)17)11(9)12(14)15/h2,4-5H,3,6-8H2,1H3,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.5185 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.266 g/mol  logS: -1.86123  SlogP: 1.6435  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0422061  Sterimol/B1: 2.43261  Sterimol/B2: 3.93814  Sterimol/B3: 4.56389
  Sterimol/B4: 5.08268  Sterimol/L: 14.9021 
 
 Surface and Volume Properties
  Accessible surface: 476.374  Positive charged surface: 353.767  Negative charged surface: 122.607  Volume: 235.25
  Hydrophobic surface: 346.169  Hydrophilic surface: 130.205
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs00533057
CHEMBLOCK-ZINC02586697