MMsINC Database Search


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MMsINC code: MMs02975918

Type: Neutral
Formula: C₂₁H₂₁BrO₆

SMILES:

Brc1cc(ccc1OC)C(=O)COC(=O)CCC(=O)c1ccc(OCC)cc1

InChI:

InChI=1/C21H21BrO6/c1-3-27-16-7-4-14(5-8-16)18(23)9-11-21(25)28-13-19(24)15-6-10-20(26-2)17(22)12-15/h4-8,10,12H,3,9,11,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.7844 kcal/mol

Physical Properties
Molecular Weight: 449.297 g/mol	logS: -5.47941	SlogP: 4.2454	Reactive groups: 1

Topological Properties
Globularity: 0.00453059	Sterimol/B1: 2.37516	Sterimol/B2: 2.3766	Sterimol/B3: 3.80368
Sterimol/B4: 6.81847	Sterimol/L: 24.4523

Surface and Volume Properties
Accessible surface: 732.966	Positive charged surface: 425.998	Negative charged surface: 306.968	Volume: 382.875
Hydrophobic surface: 589.1	Hydrophilic surface: 143.866

Pharmacophoric Properties
Hydrogen bond donors: 0	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.