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ACROSORGANICS-ZINC00391889

 MMsINC code: MMs00007341
Type: Neutral
Formula: C8H9NO2
SMILES:   O(C(=O)c1ncccc1)CC
InChI:   InChI=1/C8H9NO2/c1-2-11-8(10)7-5-3-4-6-9-7/h3-6H,2H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.4309 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 151.165 g/mol  logS: -0.9886  SlogP: 1.2583  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0179803  Sterimol/B1: 2.37499  Sterimol/B2: 2.37554  Sterimol/B3: 3.40965
  Sterimol/B4: 4.39212  Sterimol/L: 12.3158 
 
 Surface and Volume Properties
  Accessible surface: 354.901  Positive charged surface: 234.803  Negative charged surface: 120.099  Volume: 148.75
  Hydrophobic surface: 269.714  Hydrophilic surface: 85.187
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.