MMsINC Database Search


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MMsINC code: MMs03221124

Type: Neutral
Formula: C₆H₁₃BrO₅

SMILES:

BrCC(O)C(O)C(O)C(O)CO

InChI:

InChI=1/C6H13BrO5/c7-1-3(9)5(11)6(12)4(10)2-8/h3-6,8-12H,1-2H2/t3-,4+,5-,6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.2476 kcal/mol

Physical Properties
Molecular Weight: 245.069 g/mol	logS: 0.32863	SlogP: -2.1828	Reactive groups: 1

Topological Properties
Globularity: 0.11511	Sterimol/B1: 3.07944	Sterimol/B2: 3.12061	Sterimol/B3: 3.22192
Sterimol/B4: 3.68975	Sterimol/L: 13.2639

Surface and Volume Properties
Accessible surface: 385.273	Positive charged surface: 218.898	Negative charged surface: 166.375	Volume: 178.75
Hydrophobic surface: 119.799	Hydrophilic surface: 265.474

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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.