MMsINC Database Search


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MMsINC code: MMs02475454

Type: Neutral
Formula: C₆H₁₁BrO₅

SMILES:

BrC1C(O)C(O)C(O)C(O)C1O

InChI:

InChI=1/C6H11BrO5/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6,8-12H/t1-,2-,3-,4-,5-,6+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.7113 kcal/mol

Physical Properties
Molecular Weight: 243.053 g/mol	logS: 0.17979	SlogP: -2.0121	Reactive groups: 0

Topological Properties
Globularity: 0.373747	Sterimol/B1: 2.53683	Sterimol/B2: 3.28862	Sterimol/B3: 4.91831
Sterimol/B4: 4.94686	Sterimol/L: 9.17436

Surface and Volume Properties
Accessible surface: 343.867	Positive charged surface: 209.46	Negative charged surface: 134.407	Volume: 162.75
Hydrophobic surface: 76.4258	Hydrophilic surface: 267.4412

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.