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ACROSORGANICS-ZINC00084153

 MMsINC code: MMs00003849
Type: Neutral
Formula: C10H7NO2
SMILES:   OC(=O)c1nc2c(cc1)cccc2
InChI:   InChI=1/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.6864 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.171 g/mol  logS: -2.09574  SlogP: 1.933  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.41484e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09803  Sterimol/B3: 4.17317
  Sterimol/B4: 4.27252  Sterimol/L: 11.5101 
 
 Surface and Volume Properties
  Accessible surface: 356.035  Positive charged surface: 181.089  Negative charged surface: 169.411  Volume: 160.375
  Hydrophobic surface: 231.847  Hydrophilic surface: 124.188
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00003850
ACROSORGANICS-ZINC00084153