MMsINC Database Search


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MMsINC code: MMs00549460

Type: Neutral
Formula: C₂₀H₂₁BrO₄

SMILES:

Brc1ccc(cc1)C(=O)COC(=O)COc1cc(ccc1C(C)C)C

InChI:

InChI=1/C20H21BrO4/c1-13(2)17-9-4-14(3)10-19(17)24-12-20(23)25-11-18(22)15-5-7-16(21)8-6-15/h4-10,13H,11-12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.2488 kcal/mol

Physical Properties
Molecular Weight: 405.288 g/mol	logS: -6.6979	SlogP: 4.68582	Reactive groups: 1

Topological Properties
Globularity: 0.0203083	Sterimol/B1: 1.98348	Sterimol/B2: 3.62107	Sterimol/B3: 3.62756
Sterimol/B4: 8.89007	Sterimol/L: 20.1718

Surface and Volume Properties
Accessible surface: 673.554	Positive charged surface: 356.97	Negative charged surface: 316.584	Volume: 358.75
Hydrophobic surface: 552.874	Hydrophilic surface: 120.68

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.