MMsINC Database Search


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MMsINC code: MMs01503034

Type: Neutral
Formula: C₁₆H₁₀Br₂O₃

SMILES:

Brc1ccc(OC(=O)c2oc3c(cc(Br)cc3)c2C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.8854 kcal/mol

Physical Properties
Molecular Weight: 410.061 g/mol	logS: -7.43844	SlogP: 5.48542	Reactive groups: 0

Topological Properties
Globularity: 0.0470333	Sterimol/B1: 2.00937	Sterimol/B2: 3.10566	Sterimol/B3: 3.92533
Sterimol/B4: 6.9084	Sterimol/L: 18.8812

Surface and Volume Properties
Accessible surface: 563.448	Positive charged surface: 210.535	Negative charged surface: 347.511	Volume: 296
Hydrophobic surface: 524.716	Hydrophilic surface: 38.732

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