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MMsINC code: MMs01793820

Type: Neutral
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)=113.777 kcal/mol

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

Topological Properties
Globularity: 0.0169475	Sterimol/B1: 2.14549	Sterimol/B2: 3.9883	Sterimol/B3: 4.32996
Sterimol/B4: 6.00896	Sterimol/L: 18.9882

Surface and Volume Properties
Accessible surface: 596.084	Positive charged surface: 358.559	Negative charged surface: 237.526	Volume: 309.25
Hydrophobic surface: 418.433	Hydrophilic surface: 177.651

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

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Ions/Tautomers related molecules

MMs01793822
IBS-ZINC02135442