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MMsINC code: MMs01793821

Type: Tautomer
Formula: C₁₉H₁₆O₆

SMILES:

O\1c2c(ccc(OC(C(O)=O)C)c2)C(=O)/C/1=C/c1ccc(OC)cc1

InChI:

InChI=1/C19H16O6/c1-11(19(21)22)24-14-7-8-15-16(10-14)25-17(18(15)20)9-12-3-5-13(23-2)6-4-12/h3-11H,1-2H3,(H,21,22)/b17-9+/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.021 kcal/mol

Physical Properties
Molecular Weight: 340.331 g/mol	logS: -4.9723	SlogP: 3.1633	Reactive groups: 1

Topological Properties
Globularity: 0.0219812	Sterimol/B1: 2.32511	Sterimol/B2: 2.43105	Sterimol/B3: 3.95915
Sterimol/B4: 5.60864	Sterimol/L: 20.2563

Surface and Volume Properties
Accessible surface: 587.806	Positive charged surface: 365.124	Negative charged surface: 222.682	Volume: 309.5
Hydrophobic surface: 433.432	Hydrophilic surface: 154.374

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs01793820
IBS-ZINC02135442