MMsINC Database Search


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MMsINC code: MMs02220372

Type: Neutral
Formula: C₅H₁₀Br₂O

SMILES:

BrC(C(O)C(Br)C)C

InChI:

InChI=1/C5H10Br2O/c1-3(6)5(8)4(2)7/h3-5,8H,1-2H3/t3-,4-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.6338 kcal/mol

Physical Properties
Molecular Weight: 245.942 g/mol	logS: -2.22948	SlogP: 2.7539	Reactive groups: 0

Topological Properties
Globularity: 0.198599	Sterimol/B1: 2.68028	Sterimol/B2: 3.08092	Sterimol/B3: 4.61689
Sterimol/B4: 4.79295	Sterimol/L: 9.74249

Surface and Volume Properties
Accessible surface: 335.264	Positive charged surface: 137.37	Negative charged surface: 197.895	Volume: 160.625
Hydrophobic surface: 122.495	Hydrophilic surface: 212.769

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.