MMsINC Database Search


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MMsINC code: MMs02648106

Type: Neutral
Formula: C₁₁H₁₁BrF₃NO

SMILES:

BrC(CC)C(=O)Nc1ccccc1C(F)(F)F

InChI:

InChI=1/C11H11BrF3NO/c1-2-8(12)10(17)16-9-6-4-3-5-7(9)11(13,14)15/h3-6,8H,2H2,1H3,(H,16,17)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.537 kcal/mol

Physical Properties
Molecular Weight: 310.113 g/mol	logS: -4.26603	SlogP: 4.5488	Reactive groups: 0

Topological Properties
Globularity: 0.0542172	Sterimol/B1: 2.70689	Sterimol/B2: 4.20897	Sterimol/B3: 4.59377
Sterimol/B4: 4.73445	Sterimol/L: 13.3055

Surface and Volume Properties
Accessible surface: 453.55	Positive charged surface: 176.25	Negative charged surface: 277.3	Volume: 226.375
Hydrophobic surface: 237.925	Hydrophilic surface: 215.625

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.