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ACROSORGANICS-ZINC02146679

 MMsINC code: MMs00012930
Type: Neutral
Formula: C8H7NO2
SMILES:   Oc1cc2CC(=O)Nc2cc1
InChI:   InChI=1/C8H7NO2/c10-6-1-2-7-5(3-6)4-8(11)9-7/h1-3,10H,4H2,(H,9,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.5827 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 149.149 g/mol  logS: -1.40889  SlogP: 0.88677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0264204  Sterimol/B1: 2.30807  Sterimol/B2: 2.45193  Sterimol/B3: 3.12387
  Sterimol/B4: 4.75128  Sterimol/L: 10.6567 
 
 Surface and Volume Properties
  Accessible surface: 320.266  Positive charged surface: 199.026  Negative charged surface: 121.239  Volume: 134.5
  Hydrophobic surface: 183.398  Hydrophilic surface: 136.868
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.