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APOLLO-ZINC00370751

 MMsINC code: MMs00048732
Type: Neutral
Formula: C11H9NO2
SMILES:   OC(=O)c1cc2c(nc(cc2)C)cc1
InChI:   InChI=1/C11H9NO2/c1-7-2-3-8-6-9(11(13)14)4-5-10(8)12-7/h2-6H,1H3,(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.6134 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.198 g/mol  logS: -2.25621  SlogP: 2.24142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00766807  Sterimol/B1: 2.09797  Sterimol/B2: 2.51193  Sterimol/B3: 3.60688
  Sterimol/B4: 4.78535  Sterimol/L: 13.0653 
 
 Surface and Volume Properties
  Accessible surface: 384.394  Positive charged surface: 214.376  Negative charged surface: 164.426  Volume: 178.75
  Hydrophobic surface: 270.3  Hydrophilic surface: 114.094
 
 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


MMs00048733
APOLLO-ZINC00370751