MMsINC Database Search


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MMsINC code: MMs01876469

Type: Neutral
Formula: C₁₈H₁₆O₇

SMILES:

O1CCOc2c1cc(cc2)CC(=O)c1ccc(OCC(O)=O)cc1O

InChI:

InChI=1/C18H16O7/c19-14(7-11-1-4-16-17(8-11)24-6-5-23-16)13-3-2-12(9-15(13)20)25-10-18(21)22/h1-4,8-9,20H,5-7,10H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.309 kcal/mol

Physical Properties
Molecular Weight: 344.319 g/mol	logS: -3.45303	SlogP: 2.05217	Reactive groups: 0

Topological Properties
Globularity: 0.042823	Sterimol/B1: 2.18315	Sterimol/B2: 2.61287	Sterimol/B3: 5.27192
Sterimol/B4: 5.63569	Sterimol/L: 20.3735

Surface and Volume Properties
Accessible surface: 590.466	Positive charged surface: 388.671	Negative charged surface: 201.796	Volume: 304
Hydrophobic surface: 391.888	Hydrophilic surface: 198.578

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 7	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

MMs01876470
IBS-ZINC04038794