MMsINC Database Search


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MMsINC code: MMs02856823

Type: Neutral
Formula: C₆H₁₁BrO₄

SMILES:

BrCC(O)C(O)C(O)C(=O)C

InChI:

InChI=1/C6H11BrO4/c1-3(8)5(10)6(11)4(9)2-7/h4-6,9-11H,2H2,1H3/t4-,5-,6+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.0725 kcal/mol

Physical Properties
Molecular Weight: 227.054 g/mol	logS: -0.41516	SlogP: -0.947	Reactive groups: 1

Topological Properties
Globularity: 0.15633	Sterimol/B1: 2.24727	Sterimol/B2: 3.00168	Sterimol/B3: 3.45196
Sterimol/B4: 4.76979	Sterimol/L: 11.9162

Surface and Volume Properties
Accessible surface: 358.716	Positive charged surface: 174.59	Negative charged surface: 184.126	Volume: 167.125
Hydrophobic surface: 137.198	Hydrophilic surface: 221.518

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

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.