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AURORAFEINCHEMIE-ZINC01705704

 MMsINC code: MMs00448822
Type: Neutral
Formula: C11H9NO2
SMILES:   OC(=O)c1cc(N)cc2c1cccc2
InChI:   InChI=1/C11H9NO2/c12-8-5-7-3-1-2-4-9(7)10(6-8)11(13)14/h1-6H,12H2,(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.3595 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.198 g/mol  logS: -2.95304  SlogP: 2.1202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000274866  Sterimol/B1: 2.097  Sterimol/B2: 2.12242  Sterimol/B3: 3.62214
  Sterimol/B4: 5.99569  Sterimol/L: 10.5757 
 
 Surface and Volume Properties
  Accessible surface: 371.489  Positive charged surface: 208.025  Negative charged surface: 152.394  Volume: 177.625
  Hydrophobic surface: 223.915  Hydrophilic surface: 147.574
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00448823
AURORAFEINCHEMIE-ZINC01705704