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ASINEX-ZINC05007810

 MMsINC code: MMs00435055
Type: Neutral
Formula: C17H11NO3
SMILES:   OC(=O)\C=C/c1cc(ccc1C#N)C(=O)c1ccccc1
InChI:   InChI=1/C17H11NO3/c18-11-15-7-6-14(10-13(15)8-9-16(19)20)17(21)12-4-2-1-3-5-12/h1-10H,(H,19,20)/b9-8-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.9756 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.279 g/mol  logS: -4.28384  SlogP: 2.88708  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0931625  Sterimol/B1: 2.88169  Sterimol/B2: 4.13518  Sterimol/B3: 4.90184
  Sterimol/B4: 5.2579  Sterimol/L: 13.9151 
 
 Surface and Volume Properties
  Accessible surface: 493.404  Positive charged surface: 249.242  Negative charged surface: 244.162  Volume: 259.625
  Hydrophobic surface: 310.041  Hydrophilic surface: 183.363
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs00435056
ASINEX-ZINC05007810