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MMsINC code: MMs01978487

Type: Neutral
Formula: C₁₉H₁₆O₅

SMILES:

O1C=C(C(=O)c2cc(CC)c(O)cc12)c1cc2OCCOc2cc1

InChI:

InChI=1/C19H16O5/c1-2-11-7-13-17(9-15(11)20)24-10-14(19(13)21)12-3-4-16-18(8-12)23-6-5-22-16/h3-4,7-10,20H,2,5-6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.4594 kcal/mol

Physical Properties
Molecular Weight: 324.332 g/mol	logS: -4.82262	SlogP: 3.34197	Reactive groups: 1

Topological Properties
Globularity: 0.0284177	Sterimol/B1: 2.60015	Sterimol/B2: 2.69298	Sterimol/B3: 3.38541
Sterimol/B4: 5.9523	Sterimol/L: 17.7917

Surface and Volume Properties
Accessible surface: 560.227	Positive charged surface: 359.695	Negative charged surface: 200.531	Volume: 298.25
Hydrophobic surface: 444.645	Hydrophilic surface: 115.582

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.