MMsINC Database Search


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MMsINC code: MMs00009775

Type: Neutral
Formula: C₉H₁₀Br₂O

SMILES:

Brc1ccc(OCCCBr)cc1

InChI:

InChI=1/C9H10Br2O/c10-6-1-7-12-9-4-2-8(11)3-5-9/h2-5H,1,6-7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.7216 kcal/mol

Physical Properties
Molecular Weight: 293.986 g/mol	logS: -3.82095	SlogP: 3.6129	Reactive groups: 1

Topological Properties
Globularity: 0.0243471	Sterimol/B1: 2.37441	Sterimol/B2: 2.37748	Sterimol/B3: 2.544
Sterimol/B4: 5.25923	Sterimol/L: 15.2853

Surface and Volume Properties
Accessible surface: 437.124	Positive charged surface: 176.268	Negative charged surface: 260.855	Volume: 205.625
Hydrophobic surface: 334.7	Hydrophilic surface: 102.424

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.