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MMsINC code: MMs01947252

Type: Neutral
Formula: C₁₉H₁₆O₅

SMILES:

O1c2c(ccc(OCc3ccccc3)c2)C(C)=C(CC(O)=O)C1=O

InChI:

InChI=1/C19H16O5/c1-12-15-8-7-14(23-11-13-5-3-2-4-6-13)9-17(15)24-19(22)16(12)10-18(20)21/h2-9H,10-11H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.4695 kcal/mol

Physical Properties
Molecular Weight: 324.332 g/mol	logS: -4.80703	SlogP: 3.6992	Reactive groups: 0

Topological Properties
Globularity: 0.0457846	Sterimol/B1: 2.21739	Sterimol/B2: 3.3609	Sterimol/B3: 3.84699
Sterimol/B4: 6.43355	Sterimol/L: 18.9598

Surface and Volume Properties
Accessible surface: 566.337	Positive charged surface: 317.728	Negative charged surface: 248.609	Volume: 301
Hydrophobic surface: 412.705	Hydrophilic surface: 153.632

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

MMs01947253
IBS-ZINC05442813