MMsINC Database Search


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MMsINC code: MMs00623150

Type: Neutral
Formula: C₁₄H₁₂BrFO₂

SMILES:

Brc1cc(CO)c(OCc2cc(F)ccc2)cc1

InChI:

InChI=1/C14H12BrFO2/c15-12-4-5-14(11(7-12)8-17)18-9-10-2-1-3-13(16)6-10/h1-7,17H,8-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.8031 kcal/mol

Physical Properties
Molecular Weight: 311.15 g/mol	logS: -4.35955	SlogP: 4.1923	Reactive groups: 0

Topological Properties
Globularity: 0.0887727	Sterimol/B1: 2.42285	Sterimol/B2: 4.68775	Sterimol/B3: 5.02493
Sterimol/B4: 5.05865	Sterimol/L: 15.4261

Surface and Volume Properties
Accessible surface: 501.953	Positive charged surface: 240.506	Negative charged surface: 261.446	Volume: 248.5
Hydrophobic surface: 441.897	Hydrophilic surface: 60.056

Pharmacophoric Properties
Hydrogen bond donors: 1	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.