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MMsINC code: MMs02320710

Type: Neutral
Formula: C₈H₅Br₃O₃

SMILES:

Brc1cc(Br)cc(Br)c1OCC(O)=O

InChI:

InChI=1/C8H5Br3O3/c9-4-1-5(10)8(6(11)2-4)14-3-7(12)13/h1-2H,3H2,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.1473 kcal/mol

Physical Properties
Molecular Weight: 388.837 g/mol	logS: -4.70227	SlogP: 3.4375	Reactive groups: 0

Topological Properties
Globularity: 0.0435301	Sterimol/B1: 2.71986	Sterimol/B2: 3.08364	Sterimol/B3: 3.80686
Sterimol/B4: 6.20478	Sterimol/L: 13.5932

Surface and Volume Properties
Accessible surface: 440.666	Positive charged surface: 112.251	Negative charged surface: 328.415	Volume: 225
Hydrophobic surface: 339.661	Hydrophilic surface: 101.005

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs02320711
NCID-ZINC01688109