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IFLAB-ZINC03881057

 MMsINC code: MMs02006127
Type: Neutral
Formula: C8H9NO2
SMILES:   OC(=O)c1cc(nc(c1)C)C
InChI:   InChI=1/C8H9NO2/c1-5-3-7(8(10)11)4-6(2)9-5/h3-4H,1-2H3,(H,10,11)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.7117 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 151.165 g/mol  logS: -0.72292  SlogP: 1.39664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0362427  Sterimol/B1: 2.51203  Sterimol/B2: 2.51303  Sterimol/B3: 2.65649
  Sterimol/B4: 6.3618  Sterimol/L: 10.5335 
 
 Surface and Volume Properties
  Accessible surface: 343.888  Positive charged surface: 212.878  Negative charged surface: 131.01  Volume: 147.75
  Hydrophobic surface: 239.029  Hydrophilic surface: 104.859
 
 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


MMs02006128
IFLAB-ZINC03881057