MMsINC Database Search


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MMsINC code: MMs00636570

Type: Neutral
Formula: C₂₂H₂₁BrO₆

SMILES:

Brc1cc2oc(C)c(c2cc1OCC(=O)c1ccc(OC)cc1)C(OC(C)C)=O

InChI:

InChI=1/C22H21BrO6/c1-12(2)28-22(25)21-13(3)29-19-10-17(23)20(9-16(19)21)27-11-18(24)14-5-7-15(26-4)8-6-14/h5-10,12H,11H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.015 kcal/mol

Physical Properties
Molecular Weight: 461.308 g/mol	logS: -7.47015	SlogP: 5.33922	Reactive groups: 0

Topological Properties
Globularity: 0.0284144	Sterimol/B1: 2.90189	Sterimol/B2: 4.24658	Sterimol/B3: 6.62324
Sterimol/B4: 8.03803	Sterimol/L: 17.1843

Surface and Volume Properties
Accessible surface: 708.631	Positive charged surface: 385.355	Negative charged surface: 317.74	Volume: 392.75
Hydrophobic surface: 584.627	Hydrophilic surface: 124.004

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.