MMsINC Database Search


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MMsINC code: MMs00718102

Type: Neutral
Formula: C₉H₇BrO₂

SMILES:

Brc1ccc(cc1)C(=O)C(=O)C

InChI:

InChI=1/C9H7BrO2/c1-6(11)9(12)7-2-4-8(10)5-3-7/h2-5H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.3499 kcal/mol

Physical Properties
Molecular Weight: 227.057 g/mol	logS: -3.11889	SlogP: 2.2208	Reactive groups: 1

Topological Properties
Globularity: 0.0124782	Sterimol/B1: 2.37358	Sterimol/B2: 2.37365	Sterimol/B3: 3.7682
Sterimol/B4: 3.93116	Sterimol/L: 12.697

Surface and Volume Properties
Accessible surface: 370.579	Positive charged surface: 149.23	Negative charged surface: 221.349	Volume: 172.875
Hydrophobic surface: 302.753	Hydrophilic surface: 67.826

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.