MMsINC Database Search


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MMsINC code: MMs00056492

Type: Neutral
Formula: C₁₆H₁₄BrFO₃

SMILES:

Brc1ccc(OC)cc1COc1ccc(cc1F)C(=O)C

InChI:

InChI=1/C16H14BrFO3/c1-10(19)11-3-6-16(15(18)8-11)21-9-12-7-13(20-2)4-5-14(12)17/h3-8H,9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.5986 kcal/mol

Physical Properties
Molecular Weight: 353.187 g/mol	logS: -4.95118	SlogP: 4.6448	Reactive groups: 0

Topological Properties
Globularity: 0.00725435	Sterimol/B1: 2.37548	Sterimol/B2: 2.37933	Sterimol/B3: 3.58044
Sterimol/B4: 6.97411	Sterimol/L: 16.8249

Surface and Volume Properties
Accessible surface: 545.647	Positive charged surface: 278.336	Negative charged surface: 267.311	Volume: 285.5
Hydrophobic surface: 490.812	Hydrophilic surface: 54.835

Pharmacophoric Properties
Hydrogen bond donors: 0	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.