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MDPI-ZINC01564252

 MMsINC code: MMs02175774
Type: Neutral
Formula: C16H14O4
SMILES:   O(C(=O)C#Cc1cc(ccc1)C#CC(OCC)=O)CC
InChI:   InChI=1/C16H14O4/c1-3-19-15(17)10-8-13-6-5-7-14(12-13)9-11-16(18)20-4-2/h5-7,12H,3-4H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.1603 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.284 g/mol  logS: -4.65924  SlogP: 1.51582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00684026  Sterimol/B1: 1.969  Sterimol/B2: 2.37475  Sterimol/B3: 2.37574
  Sterimol/B4: 8.94026  Sterimol/L: 19.4624 
 
 Surface and Volume Properties
  Accessible surface: 589.814  Positive charged surface: 327.288  Negative charged surface: 262.525  Volume: 269.375
  Hydrophobic surface: 440.067  Hydrophilic surface: 149.747
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.