MMsINC Database Search


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MMsINC code: MMs01755547

Type: Neutral
Formula: C₂₁H₁₉BrO₅

SMILES:

Brc1cc2oc(-c3ccccc3)c(c2cc1OC(=O)C(C)C)C(OCC)=O

InChI:

InChI=1/C21H19BrO5/c1-4-25-21(24)18-14-10-17(27-20(23)12(2)3)15(22)11-16(14)26-19(18)13-8-6-5-7-9-13/h5-12H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.0254 kcal/mol

Physical Properties
Molecular Weight: 431.282 g/mol	logS: -7.78178	SlogP: 5.6004	Reactive groups: 0

Topological Properties
Globularity: 0.0504063	Sterimol/B1: 2.45779	Sterimol/B2: 2.51443	Sterimol/B3: 5.07375
Sterimol/B4: 9.35014	Sterimol/L: 17.8841

Surface and Volume Properties
Accessible surface: 656.75	Positive charged surface: 354.929	Negative charged surface: 296.889	Volume: 365.875
Hydrophobic surface: 533.746	Hydrophilic surface: 123.004

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1

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Ions/Tautomers related molecules: no related molecules available.