MMsINC Database Search


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MMsINC code: MMs03213691

Type: Neutral
Formula: C₆H₁₁BrO₄

SMILES:

BrCC(O)C(O)C(O)C1OC1

InChI:

InChI=1/C6H11BrO4/c7-1-3(8)5(9)6(10)4-2-11-4/h3-6,8-10H,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)=45.2579 kcal/mol

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

Topological Properties
Globularity: 0.137126	Sterimol/B1: 3.15912	Sterimol/B2: 3.2161	Sterimol/B3: 3.28314
Sterimol/B4: 3.43411	Sterimol/L: 12.3537

Surface and Volume Properties
Accessible surface: 365.973	Positive charged surface: 177.271	Negative charged surface: 188.702	Volume: 167.375
Hydrophobic surface: 158.163	Hydrophilic surface: 207.81

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.