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APOLLO-ZINC00158492

 MMsINC code: MMs00044931
Type: Neutral
Formula: C11H9NO2
SMILES:   o1nc(-c2ccccc2)c(C=O)c1C
InChI:   InChI=1/C11H9NO2/c1-8-10(7-13)11(12-14-8)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)=49.4876 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.198 g/mol  logS: -2.74591  SlogP: 2.46252  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0302059  Sterimol/B1: 2.52771  Sterimol/B2: 2.56528  Sterimol/B3: 3.59221
  Sterimol/B4: 4.1586  Sterimol/L: 12.4345 
 
 Surface and Volume Properties
  Accessible surface: 378.315  Positive charged surface: 192.885  Negative charged surface: 185.43  Volume: 178.375
  Hydrophobic surface: 296.503  Hydrophilic surface: 81.812
 
 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.