MMsINC Database Search


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MMsINC code: MMs02771369

Type: Neutral
Formula: C₁₆H₁₀Br₂O₃

SMILES:

Brc1cc(Br)cc2c1OC(=CC2=O)c1ccc(OC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.84 kcal/mol

Physical Properties
Molecular Weight: 410.061 g/mol	logS: -6.77965	SlogP: 4.8364	Reactive groups: 1

Topological Properties
Globularity: 0.00331648	Sterimol/B1: 2.37487	Sterimol/B2: 2.37525	Sterimol/B3: 4.70704
Sterimol/B4: 5.63786	Sterimol/L: 17.8784

Surface and Volume Properties
Accessible surface: 543.51	Positive charged surface: 223.898	Negative charged surface: 319.612	Volume: 296.25
Hydrophobic surface: 488.976	Hydrophilic surface: 54.534

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.