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ASINEX-ZINC00195179

 MMsINC code: MMs00089857
Type: Neutral
Formula: C13H11NO2
SMILES:   OC(=O)c1cc(nc2c1cccc2)C1CC1
InChI:   InChI=1/C13H11NO2/c15-13(16)10-7-12(8-5-6-8)14-11-4-2-1-3-9(10)11/h1-4,7-8H,5-6H2,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.0447 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.236 g/mol  logS: -2.55771  SlogP: 2.8104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0370457  Sterimol/B1: 2.90248  Sterimol/B2: 3.11392  Sterimol/B3: 4.20528
  Sterimol/B4: 6.2904  Sterimol/L: 12.3489 
 
 Surface and Volume Properties
  Accessible surface: 418.928  Positive charged surface: 237.412  Negative charged surface: 175.98  Volume: 205.125
  Hydrophobic surface: 269.437  Hydrophilic surface: 149.491
 
 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


MMs00089858
ASINEX-ZINC00195179