MMsINC Database Search


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MMsINC code: MMs02371528

Type: Neutral
Formula: C₁₈H₁₆O₇

SMILES:

O1C=C(c2cc(OC)c(OC)c(OC)c2O)C(=O)c2c1cc(O)cc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.85 kcal/mol

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

Topological Properties
Globularity: 0.0904276	Sterimol/B1: 2.33636	Sterimol/B2: 3.56609	Sterimol/B3: 4.15623
Sterimol/B4: 9.01881	Sterimol/L: 16.8654

Surface and Volume Properties
Accessible surface: 578.089	Positive charged surface: 416.133	Negative charged surface: 161.956	Volume: 307.75
Hydrophobic surface: 447.345	Hydrophilic surface: 130.744

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.