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APOLLO-ZINC00158917

 MMsINC code: MMs00045203
Type: Neutral
Formula: C12H9NO3
SMILES:   O(c1ccccc1)c1ncc(cc1)C(O)=O
InChI:   InChI=1/C12H9NO3/c14-12(15)9-6-7-11(13-8-9)16-10-4-2-1-3-5-10/h1-8H,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.1065 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.208 g/mol  logS: -2.19011  SlogP: 2.5721  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0818504  Sterimol/B1: 2.90941  Sterimol/B2: 3.36324  Sterimol/B3: 3.56115
  Sterimol/B4: 5.27427  Sterimol/L: 13.3856 
 
 Surface and Volume Properties
  Accessible surface: 423.282  Positive charged surface: 249.229  Negative charged surface: 174.054  Volume: 198.125
  Hydrophobic surface: 316.586  Hydrophilic surface: 106.696
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00045204
APOLLO-ZINC00158917