MMsINC Database Search


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MMsINC code: MMs01580343

Type: Neutral
Formula: C₁₄H₁₀BrFO₃

SMILES:

Brc1cc(F)c(cc1)COC(=O)c1ccc(O)cc1

InChI:

InChI=1/C14H10BrFO3/c15-11-4-1-10(13(16)7-11)8-19-14(18)9-2-5-12(17)6-3-9/h1-7,17H,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.6853 kcal/mol

Physical Properties
Molecular Weight: 325.133 g/mol	logS: -4.55793	SlogP: 3.9172	Reactive groups: 0

Topological Properties
Globularity: 0.00548885	Sterimol/B1: 2.29367	Sterimol/B2: 2.45589	Sterimol/B3: 2.9829
Sterimol/B4: 5.83422	Sterimol/L: 16.0621

Surface and Volume Properties
Accessible surface: 501.181	Positive charged surface: 211.827	Negative charged surface: 289.354	Volume: 251.625
Hydrophobic surface: 409.018	Hydrophilic surface: 92.163

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.