MMsINC Database Search


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MMsINC code: MMs02409016

Type: Neutral
Formula: C₁₈H₁₇BrO₅

SMILES:

Brc1c(O)c(C(=O)\C=C\c2ccc(OC)cc2)c(OC)cc1OC

InChI:

InChI=1/C18H17BrO5/c1-22-12-7-4-11(5-8-12)6-9-13(20)16-14(23-2)10-15(24-3)17(19)18(16)21/h4-10,21H,1-3H3/b9-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.713 kcal/mol

Physical Properties
Molecular Weight: 393.233 g/mol	logS: -4.84309	SlogP: 4.0766	Reactive groups: 1

Topological Properties
Globularity: 0.112375	Sterimol/B1: 2.28989	Sterimol/B2: 4.23626	Sterimol/B3: 6.08618
Sterimol/B4: 6.74933	Sterimol/L: 17.5627

Surface and Volume Properties
Accessible surface: 628.485	Positive charged surface: 391.7	Negative charged surface: 236.785	Volume: 328.625
Hydrophobic surface: 545.431	Hydrophilic surface: 83.054

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.