MMsINC Database Search


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MMsINC code: MMs02005103

Type: Neutral
Formula: C₁₂H₁₃BrF₃NO

SMILES:

BrC(C(C)C)C(=O)Nc1cc(ccc1)C(F)(F)F

InChI:

InChI=1/C12H13BrF3NO/c1-7(2)10(13)11(18)17-9-5-3-4-8(6-9)12(14,15)16/h3-7,10H,1-2H3,(H,17,18)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.4583 kcal/mol

Physical Properties
Molecular Weight: 324.14 g/mol	logS: -4.4678	SlogP: 4.7948	Reactive groups: 0

Topological Properties
Globularity: 0.0737906	Sterimol/B1: 2.35085	Sterimol/B2: 2.82428	Sterimol/B3: 5.01514
Sterimol/B4: 5.55506	Sterimol/L: 14.1534

Surface and Volume Properties
Accessible surface: 483.824	Positive charged surface: 193.609	Negative charged surface: 290.215	Volume: 243.75
Hydrophobic surface: 235.953	Hydrophilic surface: 247.871

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.