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APOLLO-ZINC00163636

MMsINC code: MMs00047244

Type: Neutral
Formula: C8H7NO2
SMILES:   O1c2cc(ccc2NC1=O)C
InChI:   InChI=1/C8H7NO2/c1-5-2-3-6-7(4-5)11-8(10)9-6/h2-4H,1H3,(H,9,10)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=28.9384 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 149.149 g/mol  logS: -2.63628  SlogP: 1.91932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0160437  Sterimol/B1: 2.10174  Sterimol/B2: 2.51209  Sterimol/B3: 3.22468
  Sterimol/B4: 4.44399  Sterimol/L: 10.8731 
 
 Surface and Volume Properties
  Accessible surface: 323.751  Positive charged surface: 185.198  Negative charged surface: 138.553  Volume: 137.375
  Hydrophobic surface: 213.836  Hydrophilic surface: 109.915
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.