MMsINC Database Search


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MMsINC code: MMs01526452

Type: Ionized
Formula: C₉H₄BrFNO₂-

SMILES:

Brc1cc(F)c2cc([nH]c2c1)C(=O)[O-]

InChI:

InChI=1/C9H5BrFNO2/c10-4-1-6(11)5-3-8(9(13)14)12-7(5)2-4/h1-3,12H,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.0159 kcal/mol

Physical Properties
Molecular Weight: 257.038 g/mol	logS: -3.44292	SlogP: 1.433	Reactive groups: 0

Topological Properties
Globularity: 9.66961e-09	Sterimol/B1: 2.16582	Sterimol/B2: 2.16618	Sterimol/B3: 2.57037
Sterimol/B4: 5.65992	Sterimol/L: 12.3005

Surface and Volume Properties
Accessible surface: 378.362	Positive charged surface: 112.792	Negative charged surface: 259.759	Volume: 177.625
Hydrophobic surface: 257.681	Hydrophilic surface: 120.681

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 2	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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Parent related molecule:

MMs01526451
ENAMINE-ZINC03748673