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MMsINC code: MMs01875075

Type: Neutral
Formula: C₁₉H₁₆O₆

SMILES:

O1c2c(cc(cc2\C=C\C(=O)c2ccc(cc2O)C)C(O)=O)COC1

InChI:

InChI=1/C19H16O6/c1-11-2-4-15(17(21)6-11)16(20)5-3-12-7-13(19(22)23)8-14-9-24-10-25-18(12)14/h2-8,21H,9-10H2,1H3,(H,22,23)/b5-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.1348 kcal/mol

Physical Properties
Molecular Weight: 340.331 g/mol	logS: -4.0658	SlogP: 3.42782	Reactive groups: 1

Topological Properties
Globularity: 0.00775703	Sterimol/B1: 2.403	Sterimol/B2: 2.6801	Sterimol/B3: 5.36624
Sterimol/B4: 6.10464	Sterimol/L: 16.9507

Surface and Volume Properties
Accessible surface: 587.543	Positive charged surface: 356.942	Negative charged surface: 230.601	Volume: 310.625
Hydrophobic surface: 366.187	Hydrophilic surface: 221.356

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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

MMs01875076
IBS-ZINC04026739