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CHEMBRIDGE-ZINC04954738

 MMsINC code: MMs00814705
Type: Neutral
Formula: C16H13NO4
SMILES:   O(Cc1ccc(cc1)C(O)=O)c1ccc(cc1OC)C#N
InChI:   InChI=1/C16H13NO4/c1-20-15-8-12(9-17)4-7-14(15)21-10-11-2-5-13(6-3-11)16(18)19/h2-8H,10H2,1H3,(H,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.0149 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.283 g/mol  logS: -3.57387  SlogP: 3.11048  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0581471  Sterimol/B1: 2.45365  Sterimol/B2: 3.61012  Sterimol/B3: 3.69513
  Sterimol/B4: 7.44741  Sterimol/L: 17.7608 
 
 Surface and Volume Properties
  Accessible surface: 540.478  Positive charged surface: 324.122  Negative charged surface: 216.356  Volume: 265.625
  Hydrophobic surface: 346.803  Hydrophilic surface: 193.675
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs00814706
CHEMBRIDGE-ZINC04954738