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APOLLO-ZINC00167235

 MMsINC code: MMs00048258
Type: Neutral
Formula: C8H9NO2
SMILES:   OC(=O)c1ccc(cc1N)C
InChI:   InChI=1/C8H9NO2/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4H,9H2,1H3,(H,10,11)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.0418 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 151.165 g/mol  logS: -1.54908  SlogP: 1.27542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0147657  Sterimol/B1: 2.1229  Sterimol/B2: 2.51408  Sterimol/B3: 3.78943
  Sterimol/B4: 4.41214  Sterimol/L: 10.6195 
 
 Surface and Volume Properties
  Accessible surface: 328.547  Positive charged surface: 205.238  Negative charged surface: 123.309  Volume: 144.75
  Hydrophobic surface: 190.499  Hydrophilic surface: 138.048
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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


MMs00048259
APOLLO-ZINC00167235