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PUBCHEM-ZINC00393051

 MMsINC code: MMs02672421
Type: Neutral
Formula: C18H14O3
SMILES:   OC(=O)CCC(=O)c1cc2c(c3c(cc2)cccc3)cc1
InChI:   InChI=1/C18H14O3/c19-17(9-10-18(20)21)14-7-8-16-13(11-14)6-5-12-3-1-2-4-15(12)16/h1-8,11H,9-10H2,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.308 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.307 g/mol  logS: -5.20523  SlogP: 4.0405  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00529288  Sterimol/B1: 2.37376  Sterimol/B2: 2.37729  Sterimol/B3: 3.54348
  Sterimol/B4: 5.80081  Sterimol/L: 17.5087 
 
 Surface and Volume Properties
  Accessible surface: 507.137  Positive charged surface: 257.49  Negative charged surface: 227.505  Volume: 266.25
  Hydrophobic surface: 377.685  Hydrophilic surface: 129.452
 
 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


MMs02672422
PUBCHEM-ZINC00393051