MMsINC Database Search


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MMsINC code: MMs02662400

Type: Neutral
Formula: C₁₀H₉F₃INO

SMILES:

Ic1cc(C(F)(F)F)c(NC(=O)CC)cc1

InChI:

InChI=1/C10H9F3INO/c1-2-9(16)15-8-4-3-6(14)5-7(8)10(11,12)13/h3-5H,2H2,1H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.622 kcal/mol

Physical Properties
Molecular Weight: 343.086 g/mol	logS: -3.84417	SlogP: 3.97	Reactive groups: 0

Topological Properties
Globularity: 0.0375585	Sterimol/B1: 2.54696	Sterimol/B2: 2.99508	Sterimol/B3: 4.05792
Sterimol/B4: 4.81841	Sterimol/L: 14.0084

Surface and Volume Properties
Accessible surface: 443.349	Positive charged surface: 163.471	Negative charged surface: 279.878	Volume: 214.375
Hydrophobic surface: 299.578	Hydrophilic surface: 143.771

Pharmacophoric Properties
Hydrogen bond donors: 1	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.