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IBS-ZINC04046293

 MMsINC code: MMs01877659
Type: Neutral
Formula: C15H16O5
SMILES:   O1c2c(ccc(OCC)c2)C(C)=C(CCC(O)=O)C1=O
InChI:   InChI=1/C15H16O5/c1-3-19-10-4-5-11-9(2)12(6-7-14(16)17)15(18)20-13(11)8-10/h4-5,8H,3,6-7H2,1-2H3,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.4295 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.288 g/mol  logS: -3.24826  SlogP: 2.6426  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0336332  Sterimol/B1: 3.00684  Sterimol/B2: 3.23436  Sterimol/B3: 4.27525
  Sterimol/B4: 4.31859  Sterimol/L: 17.4747 
 
 Surface and Volume Properties
  Accessible surface: 500.517  Positive charged surface: 301.313  Negative charged surface: 199.204  Volume: 255.125
  Hydrophobic surface: 319.794  Hydrophilic surface: 180.723
 
 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


MMs01877660
IBS-ZINC04046293