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CHEMDIV-ZINC02489367

 MMsINC code: MMs00881264
Type: Neutral
Formula: C11H9NO4
SMILES:   OC(=O)c1n(c2c(c1)cccc2)CC(O)=O
InChI:   InChI=1/C11H9NO4/c13-10(14)6-12-8-4-2-1-3-7(8)5-9(12)11(15)16/h1-5H,6H2,(H,13,14)(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.0071 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.196 g/mol  logS: -1.68695  SlogP: 1.6905  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0697554  Sterimol/B1: 2.93152  Sterimol/B2: 3.27416  Sterimol/B3: 4.22352
  Sterimol/B4: 5.05578  Sterimol/L: 11.453 
 
 Surface and Volume Properties
  Accessible surface: 402.105  Positive charged surface: 214.743  Negative charged surface: 181.797  Volume: 192.25
  Hydrophobic surface: 223.983  Hydrophilic surface: 178.122
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00881265
CHEMDIV-ZINC02489367