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ASINEX-ZINC00259218

 MMsINC code: MMs00101449
Type: Neutral
Formula: C14H13NO2
SMILES:   OC(=O)c1n(C=C)c(cc1)-c1ccc(cc1)C
InChI:   InChI=1/C14H13NO2/c1-3-15-12(8-9-13(15)14(16)17)11-6-4-10(2)5-7-11/h3-9H,1H2,2H3,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.3714 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.263 g/mol  logS: -2.97651  SlogP: 3.26222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0212033  Sterimol/B1: 2.71625  Sterimol/B2: 2.79058  Sterimol/B3: 4.21758
  Sterimol/B4: 5.06238  Sterimol/L: 13.9353 
 
 Surface and Volume Properties
  Accessible surface: 443.537  Positive charged surface: 243.569  Negative charged surface: 199.969  Volume: 225.75
  Hydrophobic surface: 326.533  Hydrophilic surface: 117.004
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00101450
ASINEX-ZINC00259218