MMsINC Database Search


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MMsINC code: MMs02491304

Type: Neutral
Formula: C₇H₁₃BrO₅

SMILES:

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

InChI:

InChI=1/C7H13BrO5/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-7,9-11H,2H2,1H3/t3-,4+,5+,6-,7+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.6442 kcal/mol

Physical Properties
Molecular Weight: 257.08 g/mol	logS: -0.3913	SlogP: -1.1647	Reactive groups: 1

Topological Properties
Globularity: 0.228	Sterimol/B1: 2.64746	Sterimol/B2: 3.02468	Sterimol/B3: 3.4294
Sterimol/B4: 7.04403	Sterimol/L: 8.97332

Surface and Volume Properties
Accessible surface: 389.661	Positive charged surface: 249.755	Negative charged surface: 139.907	Volume: 188.875
Hydrophobic surface: 168.683	Hydrophilic surface: 220.978

Pharmacophoric Properties
Hydrogen bond donors: 3	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.