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APOLLO-ZINC00123901

 MMsINC code: MMs00043067
Type: Neutral
Formula: C11H9NO2
SMILES:   o1nc(cc1C(=O)C)-c1ccccc1
InChI:   InChI=1/C11H9NO2/c1-8(13)11-7-10(12-14-11)9-5-3-2-4-6-9/h2-7H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.4812 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.198 g/mol  logS: -2.8916  SlogP: 2.5442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00619555  Sterimol/B1: 2.37463  Sterimol/B2: 2.37548  Sterimol/B3: 3.48619
  Sterimol/B4: 4.0065  Sterimol/L: 13.8954 
 
 Surface and Volume Properties
  Accessible surface: 388.915  Positive charged surface: 196.367  Negative charged surface: 192.548  Volume: 180.5
  Hydrophobic surface: 317.993  Hydrophilic surface: 70.922
 
 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.