MMsINC Database Search


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MMsINC code: MMs02120828

Type: Neutral
Formula: C₁₆H₁₀Br₂O₃

SMILES:

Brc1cc(OC)c2oc(cc2c1)C(=O)c1ccc(Br)cc1

InChI:

InChI=1/C16H10Br2O3/c1-20-14-8-12(18)6-10-7-13(21-16(10)14)15(19)9-2-4-11(17)5-3-9/h2-8H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.4325 kcal/mol

Physical Properties
Molecular Weight: 410.061 g/mol	logS: -7.2871	SlogP: 5.1974	Reactive groups: 0

Topological Properties
Globularity: 0.00474148	Sterimol/B1: 2.34799	Sterimol/B2: 2.40054	Sterimol/B3: 2.50269
Sterimol/B4: 7.86341	Sterimol/L: 16.1961

Surface and Volume Properties
Accessible surface: 552.309	Positive charged surface: 225.621	Negative charged surface: 320.866	Volume: 296.5
Hydrophobic surface: 506.978	Hydrophilic surface: 45.331

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.