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IBS-ZINC04040155

 MMsINC code: MMs01876715
Type: Neutral
Formula: C19H16O5
SMILES:   O1c2c(ccc(OC(C(O)=O)c3ccccc3)c2)C(C)=C(C)C1=O
InChI:   InChI=1/C19H16O5/c1-11-12(2)19(22)24-16-10-14(8-9-15(11)16)23-17(18(20)21)13-6-4-3-5-7-13/h3-10,17H,1-2H3,(H,20,21)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.759 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.332 g/mol  logS: -4.93247  SlogP: 3.6992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0512859  Sterimol/B1: 2.65092  Sterimol/B2: 3.41075  Sterimol/B3: 4.44411
  Sterimol/B4: 6.45139  Sterimol/L: 16.7915 
 
 Surface and Volume Properties
  Accessible surface: 557.214  Positive charged surface: 305.029  Negative charged surface: 252.185  Volume: 298.875
  Hydrophobic surface: 417.738  Hydrophilic surface: 139.476
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01876716
IBS-ZINC04040155