MMsINC Database Search


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MMsINC code: MMs03213725

Type: Neutral
Formula: C₆H₁₁BrO₄

SMILES:

BrCC(O)C1OCC(O)C1O

InChI:

InChI=1/C6H11BrO4/c7-1-3(8)6-5(10)4(9)2-11-6/h3-6,8-10H,1-2H2/t3-,4+,5-,6+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.6361 kcal/mol

Physical Properties
Molecular Weight: 227.054 g/mol	logS: -0.36793	SlogP: -1.1372	Reactive groups: 1

Topological Properties
Globularity: 0.252656	Sterimol/B1: 2.39094	Sterimol/B2: 2.51912	Sterimol/B3: 4.35484
Sterimol/B4: 4.89169	Sterimol/L: 10.9438

Surface and Volume Properties
Accessible surface: 360.181	Positive charged surface: 219.268	Negative charged surface: 140.914	Volume: 164.5
Hydrophobic surface: 143.55	Hydrophilic surface: 216.631

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.