MMsINC Database Search


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MMsINC code: MMs02553416

Type: Neutral
Formula: C₁₈H₁₆O₇

SMILES:

O1C=C(c2cc(OC)c(OC)cc2OC)C(=O)c2c1cc(O)cc2O

InChI:

InChI=1/C18H16O7/c1-22-13-7-15(24-3)14(23-2)6-10(13)11-8-25-16-5-9(19)4-12(20)17(16)18(11)21/h4-8,19-20H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.334 kcal/mol

Physical Properties
Molecular Weight: 344.319 g/mol	logS: -3.68652	SlogP: 2.7398	Reactive groups: 1

Topological Properties
Globularity: 0.0787378	Sterimol/B1: 2.31671	Sterimol/B2: 3.76065	Sterimol/B3: 4.20328
Sterimol/B4: 9.36316	Sterimol/L: 16.9094

Surface and Volume Properties
Accessible surface: 576.227	Positive charged surface: 424.165	Negative charged surface: 152.061	Volume: 304.125
Hydrophobic surface: 437.269	Hydrophilic surface: 138.958

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: no related molecules available.