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MMsINC code: MMs01874424

Type: Neutral
Formula: C₁₉H₁₆O₆

SMILES:

O1c2c(cc(cc2\C=C\C(=O)c2cc(ccc2O)C)C(O)=O)COC1

InChI:

InChI=1/C19H16O6/c1-11-2-4-16(20)15(6-11)17(21)5-3-12-7-13(19(22)23)8-14-9-24-10-25-18(12)14/h2-8,20H,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)=94.0466 kcal/mol

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

Topological Properties
Globularity: 0.00844427	Sterimol/B1: 2.49676	Sterimol/B2: 2.63898	Sterimol/B3: 3.92087
Sterimol/B4: 7.39751	Sterimol/L: 15.8861

Surface and Volume Properties
Accessible surface: 584.291	Positive charged surface: 354.317	Negative charged surface: 229.974	Volume: 308.75
Hydrophobic surface: 361.083	Hydrophilic surface: 223.208

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

MMs01874425
IBS-ZINC04023705