MMsINC Database Search


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MMsINC code: MMs02350561

Type: Ionized
Formula: C₄H₃BrO₅-2

SMILES:

BrC(C(O)C(=O)[O-])C(=O)[O-]

InChI:

InChI=1/C4H5BrO5/c5-1(3(7)8)2(6)4(9)10/h1-2,6H,(H,7,8)(H,9,10)/p-2/t1-,2+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.406 kcal/mol

Physical Properties
Molecular Weight: 210.967 g/mol	logS: -0.99411	SlogP: -2.9695	Reactive groups: 1

Topological Properties
Globularity: 0.229403	Sterimol/B1: 2.66309	Sterimol/B2: 3.22677	Sterimol/B3: 3.39264
Sterimol/B4: 4.58599	Sterimol/L: 8.88873

Surface and Volume Properties
Accessible surface: 300.841	Positive charged surface: 75.0067	Negative charged surface: 225.834	Volume: 126.125
Hydrophobic surface: 29.8957	Hydrophilic surface: 270.9453

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 4	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02350560
NCID-ZINC01726899