MMsINC Database Search


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MMsINC code: MMs00636567

Type: Neutral
Formula: C₂₁H₁₉BrO₆

SMILES:

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

InChI:

InChI=1/C21H19BrO6/c1-4-26-21(24)18-14-10-17(27-12(2)20(23)25-3)15(22)11-16(14)28-19(18)13-8-6-5-7-9-13/h5-12H,4H2,1-3H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.822 kcal/mol

Physical Properties
Molecular Weight: 447.281 g/mol	logS: -7.81048	SlogP: 4.9793	Reactive groups: 0

Topological Properties
Globularity: 0.046662	Sterimol/B1: 2.14347	Sterimol/B2: 2.51738	Sterimol/B3: 4.84904
Sterimol/B4: 11.0113	Sterimol/L: 18.3617

Surface and Volume Properties
Accessible surface: 691.438	Positive charged surface: 384.611	Negative charged surface: 300.486	Volume: 372.75
Hydrophobic surface: 576.061	Hydrophilic surface: 115.377

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.