MMsINC Database Search


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MMsINC code: MMs01767281

Type: Neutral
Formula: C₂₁H₂₁BrO₄

SMILES:

Brc1cc2c(OC(=O)C(C(OCCC(C)C)=O)C2c2ccccc2)cc1

InChI:

InChI=1/C21H21BrO4/c1-13(2)10-11-25-20(23)19-18(14-6-4-3-5-7-14)16-12-15(22)8-9-17(16)26-21(19)24/h3-9,12-13,18-19H,10-11H2,1-2H3/t18-,19+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.3832 kcal/mol

Physical Properties
Molecular Weight: 417.299 g/mol	logS: -6.78357	SlogP: 4.7055	Reactive groups: 0

Topological Properties
Globularity: 0.160422	Sterimol/B1: 2.79942	Sterimol/B2: 4.569	Sterimol/B3: 5.4527
Sterimol/B4: 7.93979	Sterimol/L: 15.3948

Surface and Volume Properties
Accessible surface: 609.548	Positive charged surface: 321.764	Negative charged surface: 287.784	Volume: 356.125
Hydrophobic surface: 489.042	Hydrophilic surface: 120.506

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.