MMsINC Database Search


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MMsINC code: MMs00592405

Type: Neutral
Formula: C₁₈H₁₆O₆

SMILES:

O1c2c(cc(O)cc2)C(=O)C=C1c1cc(OC)c(OC)c(OC)c1

InChI:

InChI=1/C18H16O6/c1-21-16-6-10(7-17(22-2)18(16)23-3)15-9-13(20)12-8-11(19)4-5-14(12)24-15/h4-9,19H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.722 kcal/mol

Physical Properties
Molecular Weight: 328.32 g/mol	logS: -4.33768	SlogP: 3.0342	Reactive groups: 1

Topological Properties
Globularity: 0.0192117	Sterimol/B1: 2.34393	Sterimol/B2: 2.45104	Sterimol/B3: 3.25242
Sterimol/B4: 9.27271	Sterimol/L: 16.8225

Surface and Volume Properties
Accessible surface: 569.683	Positive charged surface: 406.922	Negative charged surface: 162.761	Volume: 296.75
Hydrophobic surface: 453.439	Hydrophilic surface: 116.244

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.