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MMsINC code: MMs01793982

Type: Neutral
Formula: C₁₉H₁₆O₇

SMILES:

O\1c2c(ccc(OCC(O)=O)c2)C(=O)/C/1=C/c1cc(OC)ccc1OC

InChI:

InChI=1/C19H16O7/c1-23-12-4-6-15(24-2)11(7-12)8-17-19(22)14-5-3-13(9-16(14)26-17)25-10-18(20)21/h3-9H,10H2,1-2H3,(H,20,21)/b17-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.508 kcal/mol

Physical Properties
Molecular Weight: 356.33 g/mol	logS: -4.69547	SlogP: 2.7834	Reactive groups: 1

Topological Properties
Globularity: 0.00932992	Sterimol/B1: 2.30741	Sterimol/B2: 2.43914	Sterimol/B3: 3.07518
Sterimol/B4: 9.69997	Sterimol/L: 18.4177

Surface and Volume Properties
Accessible surface: 622.134	Positive charged surface: 411.302	Negative charged surface: 210.832	Volume: 317.25
Hydrophobic surface: 451.525	Hydrophilic surface: 170.609

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01793983
IBS-ZINC02136532