MMsINC Database Search


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MMsINC code: MMs02546630

Type: Neutral
Formula: C₁₀H₉BrO₃

SMILES:

Brc1ccc(cc1)C(=O)CC(OC)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.9799 kcal/mol

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

Topological Properties
Globularity: 0.0124393	Sterimol/B1: 2.37517	Sterimol/B2: 2.37555	Sterimol/B3: 3.71687
Sterimol/B4: 3.95705	Sterimol/L: 15.1963

Surface and Volume Properties
Accessible surface: 428.874	Positive charged surface: 219.852	Negative charged surface: 209.023	Volume: 200.375
Hydrophobic surface: 355.478	Hydrophilic surface: 73.396

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.