MMsINC Database Search


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MMsINC code: MMs01792037

Type: Neutral
Formula: C₁₉H₁₆O₇

SMILES:

O\1c2c(ccc(OCC(O)=O)c2)C(=O)/C/1=C\c1ccc(OC)cc1OC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.161 kcal/mol

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

Topological Properties
Globularity: 0.0233678	Sterimol/B1: 1.99522	Sterimol/B2: 2.95548	Sterimol/B3: 3.31086
Sterimol/B4: 8.72961	Sterimol/L: 19.3557

Surface and Volume Properties
Accessible surface: 611.693	Positive charged surface: 417.078	Negative charged surface: 194.616	Volume: 317.75
Hydrophobic surface: 459.637	Hydrophilic surface: 152.056

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

MMs01792038
IBS-ZINC02128520