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MMsINC code: MMs02223581

Type: Neutral
Formula: C₆H₁₁BrO₅

SMILES:

BrCC1OC(O)C(O)C(O)C1O

InChI:

InChI=1/C6H11BrO5/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-6,8-11H,1H2/t2-,3-,4+,5+,6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.5284 kcal/mol

Physical Properties
Molecular Weight: 243.053 g/mol	logS: -0.04612	SlogP: -1.8188	Reactive groups: 1

Topological Properties
Globularity: 0.207656	Sterimol/B1: 2.90173	Sterimol/B2: 3.32194	Sterimol/B3: 3.97102
Sterimol/B4: 4.79254	Sterimol/L: 9.62586

Surface and Volume Properties
Accessible surface: 366.963	Positive charged surface: 208.578	Negative charged surface: 158.385	Volume: 170.125
Hydrophobic surface: 99.1117	Hydrophilic surface: 267.8513

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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.