MMsINC Database Search


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MMsINC code: MMs03356775

Type: Neutral
Formula: C₁₄H₁₁BrF₂O

SMILES:

BrCCOc1ccc(cc1)-c1ccc(F)cc1F

InChI:

InChI=1/C14H11BrF2O/c15-7-8-18-12-4-1-10(2-5-12)13-6-3-11(16)9-14(13)17/h1-6,9H,7-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.1339 kcal/mol

Physical Properties
Molecular Weight: 313.141 g/mol	logS: -5.54513	SlogP: 4.4055	Reactive groups: 1

Topological Properties
Globularity: 0.0339371	Sterimol/B1: 2.17259	Sterimol/B2: 2.50989	Sterimol/B3: 3.94175
Sterimol/B4: 4.98012	Sterimol/L: 16.0657

Surface and Volume Properties
Accessible surface: 492.718	Positive charged surface: 226.875	Negative charged surface: 260.555	Volume: 249.625
Hydrophobic surface: 398.42	Hydrophilic surface: 94.298

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.