MMsINC Database Search


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MMsINC code: MMs02548455

Type: Neutral
Formula: C₁₀H₉BrO₃

SMILES:

Brc1cc(ccc1)C(=O)CC(OC)=O

InChI:

InChI=1/C10H9BrO3/c1-14-10(13)6-9(12)7-3-2-4-8(11)5-7/h2-5H,6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.0158 kcal/mol

Physical Properties
Molecular Weight: 257.083 g/mol	logS: -3.07027	SlogP: 2.1949	Reactive groups: 1

Topological Properties
Globularity: 0.0127833	Sterimol/B1: 2.37524	Sterimol/B2: 2.37602	Sterimol/B3: 4.02314
Sterimol/B4: 5.08373	Sterimol/L: 13.7202

Surface and Volume Properties
Accessible surface: 418.951	Positive charged surface: 216.731	Negative charged surface: 202.22	Volume: 198.875
Hydrophobic surface: 348.261	Hydrophilic surface: 70.69

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.