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PUBCHEM-ZINC02140836

 MMsINC code: MMs02875955
Type: Neutral
Formula: C18H16O3
SMILES:   OC(=O)CCC(=O)c1cc2CCc3c(-c2cc1)cccc3
InChI:   InChI=1/C18H16O3/c19-17(9-10-18(20)21)14-7-8-16-13(11-14)6-5-12-3-1-2-4-15(12)16/h1-4,7-8,11H,5-6,9-10H2,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.3826 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.323 g/mol  logS: -4.72165  SlogP: 3.49964  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0146806  Sterimol/B1: 2.9459  Sterimol/B2: 2.97394  Sterimol/B3: 3.50909
  Sterimol/B4: 5.78926  Sterimol/L: 17.5243 
 
 Surface and Volume Properties
  Accessible surface: 518.327  Positive charged surface: 299.136  Negative charged surface: 210.315  Volume: 273.5
  Hydrophobic surface: 386.078  Hydrophilic surface: 132.249
 
 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


MMs02875956
PUBCHEM-ZINC02140836