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MMsINC code: MMs00047852

Type: Neutral
Formula: C₉H₈Br₂O₃

SMILES:

Brc1cc(cc(Br)c1O)CCC(O)=O

InChI:

InChI=1/C9H8Br2O3/c10-6-3-5(1-2-8(12)13)4-7(11)9(6)14/h3-4,14H,1-2H2,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.5253 kcal/mol

Physical Properties
Molecular Weight: 323.968 g/mol	logS: -3.1165	SlogP: 2.93437	Reactive groups: 0

Topological Properties
Globularity: 0.0763741	Sterimol/B1: 2.51494	Sterimol/B2: 3.32126	Sterimol/B3: 3.80887
Sterimol/B4: 6.20397	Sterimol/L: 12.7014

Surface and Volume Properties
Accessible surface: 433.982	Positive charged surface: 167.72	Negative charged surface: 266.262	Volume: 212.5
Hydrophobic surface: 300.968	Hydrophilic surface: 133.014

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00047853
APOLLO-ZINC00165717