MMsINC Database Search


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MMsINC code: MMs02733864

Type: Neutral
Formula: C₉H₉BrO₄

SMILES:

Brc1cc(C(OC)=O)c(O)cc1OC

InChI:

InChI=1/C9H9BrO4/c1-13-8-4-7(11)5(3-6(8)10)9(12)14-2/h3-4,11H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.9529 kcal/mol

Physical Properties
Molecular Weight: 261.071 g/mol	logS: -2.54543	SlogP: 1.9499	Reactive groups: 0

Topological Properties
Globularity: 0.0174195	Sterimol/B1: 2.38308	Sterimol/B2: 2.40842	Sterimol/B3: 3.98924
Sterimol/B4: 5.73766	Sterimol/L: 13.329

Surface and Volume Properties
Accessible surface: 419.226	Positive charged surface: 264.254	Negative charged surface: 154.972	Volume: 196
Hydrophobic surface: 339.021	Hydrophilic surface: 80.205

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.