MMsINC Database Search


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MMsINC code: MMs00047392

Type: Neutral
Formula: C₁₀H₆Br₂O₂

SMILES:

Brc1cc2cc(Br)c(O)cc2cc1O

InChI:

InChI=1/C10H6Br2O2/c11-7-1-5-2-8(12)10(14)4-6(5)3-9(7)13/h1-4,13-14H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.0513 kcal/mol

Physical Properties
Molecular Weight: 317.964 g/mol	logS: -4.71964	SlogP: 3.776	Reactive groups: 0

Topological Properties
Globularity: 0.00940931	Sterimol/B1: 2.32532	Sterimol/B2: 2.45966	Sterimol/B3: 2.56507
Sterimol/B4: 5.36357	Sterimol/L: 12.3923

Surface and Volume Properties
Accessible surface: 412.864	Positive charged surface: 136.813	Negative charged surface: 264.98	Volume: 207.875
Hydrophobic surface: 327.39	Hydrophilic surface: 85.474

Pharmacophoric Properties
Hydrogen bond donors: 2	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.