MMsINC Database Search


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MMsINC code: MMs02841365

Type: Neutral
Formula: C₁₀H₆Br₂O

SMILES:

Brc1c2c(ccc1O)cccc2Br

InChI:

InChI=1/C10H6Br2O/c11-7-3-1-2-6-4-5-8(13)10(12)9(6)7/h1-5,13H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.44 kcal/mol

Physical Properties
Molecular Weight: 301.965 g/mol	logS: -5.08159	SlogP: 4.0704	Reactive groups: 0

Topological Properties
Globularity: 0.00628553	Sterimol/B1: 2.097	Sterimol/B2: 2.36371	Sterimol/B3: 3.75876
Sterimol/B4: 5.95217	Sterimol/L: 10.4644

Surface and Volume Properties
Accessible surface: 374.835	Positive charged surface: 138.471	Negative charged surface: 225.293	Volume: 193
Hydrophobic surface: 330.954	Hydrophilic surface: 43.881

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.