MMsINC Database Search


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MMsINC code: MMs01725813

Type: Neutral
Formula: C₆H₁₂Br₂O₄

SMILES:

BrCC(O)C(O)C(O)C(O)CBr

InChI:

InChI=1/C6H12Br2O4/c7-1-3(9)5(11)6(12)4(10)2-8/h3-6,9-12H,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)=58.3378 kcal/mol

Physical Properties
Molecular Weight: 307.966 g/mol	logS: -0.96744	SlogP: -0.7802	Reactive groups: 1

Topological Properties
Globularity: 0.153694	Sterimol/B1: 2.66095	Sterimol/B2: 3.22843	Sterimol/B3: 3.29225
Sterimol/B4: 3.52436	Sterimol/L: 13.764

Surface and Volume Properties
Accessible surface: 413.247	Positive charged surface: 174.348	Negative charged surface: 238.899	Volume: 200.875
Hydrophobic surface: 99.1139	Hydrophilic surface: 314.1331

Pharmacophoric Properties
Hydrogen bond donors: 4	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.