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IBS-ZINC04044894

 MMsINC code: MMs01877594
Type: Neutral
Formula: C15H16O5
SMILES:   O1c2c(ccc(OCC)c2C)C(C)=C(CC(O)=O)C1=O
InChI:   InChI=1/C15H16O5/c1-4-19-12-6-5-10-8(2)11(7-13(16)17)15(18)20-14(10)9(12)3/h5-6H,4,7H2,1-3H3,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.9377 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.288 g/mol  logS: -3.52681  SlogP: 2.56092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0394817  Sterimol/B1: 2.96679  Sterimol/B2: 3.24535  Sterimol/B3: 3.94386
  Sterimol/B4: 5.01475  Sterimol/L: 15.9948 
 
 Surface and Volume Properties
  Accessible surface: 499.142  Positive charged surface: 314.938  Negative charged surface: 184.204  Volume: 258.625
  Hydrophobic surface: 339.796  Hydrophilic surface: 159.346
 
 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


MMs01877595
IBS-ZINC04044894