MMsINC Database Search


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MMsINC code: MMs00922863

Type: Neutral
Formula: C₁₉H₁₇BrO₅

SMILES:

Brc1ccc(cc1)C(=O)COC(=O)COc1ccc(cc1)C(=O)CC

InChI:

InChI=1/C19H17BrO5/c1-2-17(21)13-5-9-16(10-6-13)24-12-19(23)25-11-18(22)14-3-7-15(20)8-4-14/h3-10H,2,11-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.191 kcal/mol

Physical Properties
Molecular Weight: 405.244 g/mol	logS: -5.54711	SlogP: 3.8467	Reactive groups: 1

Topological Properties
Globularity: 0.0043289	Sterimol/B1: 2.37504	Sterimol/B2: 2.37744	Sterimol/B3: 3.01928
Sterimol/B4: 5.76361	Sterimol/L: 23.3283

Surface and Volume Properties
Accessible surface: 652.74	Positive charged surface: 332.367	Negative charged surface: 320.373	Volume: 339.75
Hydrophobic surface: 511.537	Hydrophilic surface: 141.203

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.