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MMsINC code: MMs01793058

Type: Neutral
Formula: C₁₉H₁₆O₇

SMILES:

O\1c2c(ccc(OCC(O)=O)c2)C(=O)/C/1=C\c1cccc(OC)c1OC

InChI:

InChI=1/C19H16O7/c1-23-14-5-3-4-11(19(14)24-2)8-16-18(22)13-7-6-12(9-15(13)26-16)25-10-17(20)21/h3-9H,10H2,1-2H3,(H,20,21)/b16-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.024 kcal/mol

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

Topological Properties
Globularity: 0.0327081	Sterimol/B1: 2.62159	Sterimol/B2: 3.97747	Sterimol/B3: 4.04704
Sterimol/B4: 5.70096	Sterimol/L: 20.6253

Surface and Volume Properties
Accessible surface: 604.495	Positive charged surface: 407.746	Negative charged surface: 196.749	Volume: 316.625
Hydrophobic surface: 455.234	Hydrophilic surface: 149.261

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

MMs01793059
IBS-ZINC02131619