MMsINC Database Search


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MMsINC code: MMs00009799

Type: Neutral
Formula: C₈H₈Br₂O

SMILES:

Brc1ccc(OCCBr)cc1

InChI:

InChI=1/C8H8Br2O/c9-5-6-11-8-3-1-7(10)2-4-8/h1-4H,5-6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.7353 kcal/mol

Physical Properties
Molecular Weight: 279.959 g/mol	logS: -3.61918	SlogP: 3.2228	Reactive groups: 1

Topological Properties
Globularity: 0.0386484	Sterimol/B1: 2.40861	Sterimol/B2: 2.51543	Sterimol/B3: 3.74083
Sterimol/B4: 5.15818	Sterimol/L: 12.926

Surface and Volume Properties
Accessible surface: 404.613	Positive charged surface: 156.379	Negative charged surface: 248.234	Volume: 189.125
Hydrophobic surface: 309.983	Hydrophilic surface: 94.63

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.