MMsINC Database Search


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MMsINC code: MMs00636581

Type: Neutral
Formula: C₂₀H₁₇BrO₆

SMILES:

Brc1cc2oc(-c3ccccc3)c(c2cc1OCC(OC)=O)C(OCC)=O

InChI:

InChI=1/C20H17BrO6/c1-3-25-20(23)18-13-9-16(26-11-17(22)24-2)14(21)10-15(13)27-19(18)12-7-5-4-6-8-12/h4-10H,3,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.5386 kcal/mol

Physical Properties
Molecular Weight: 433.254 g/mol	logS: -7.48327	SlogP: 4.5908	Reactive groups: 1

Topological Properties
Globularity: 0.0275007	Sterimol/B1: 2.08955	Sterimol/B2: 2.52764	Sterimol/B3: 4.71666
Sterimol/B4: 10.889	Sterimol/L: 18.4043

Surface and Volume Properties
Accessible surface: 665.075	Positive charged surface: 373.301	Negative charged surface: 286.355	Volume: 356.375
Hydrophobic surface: 557.794	Hydrophilic surface: 107.281

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.