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MMsINC code: MMs01874425

Type: Ionized
Formula: C₁₉H₁₅O₆-

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)/p-1/b5-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.9924 kcal/mol

Physical Properties
Molecular Weight: 339.323 g/mol	logS: -4.32625	SlogP: 2.09312	Reactive groups: 1

Topological Properties
Globularity: 0.0189646	Sterimol/B1: 2.54629	Sterimol/B2: 3.1277	Sterimol/B3: 3.85589
Sterimol/B4: 7.30313	Sterimol/L: 15.9862

Surface and Volume Properties
Accessible surface: 578.436	Positive charged surface: 323.009	Negative charged surface: 255.428	Volume: 306.625
Hydrophobic surface: 371.5	Hydrophilic surface: 206.936

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 2	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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Parent related molecule:

MMs01874424
IBS-ZINC04023705