MMsINC Database Search


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MMsINC code: MMs00678559

Type: Neutral
Formula: C₁₄H₉F₃INO

SMILES:

Ic1ccc(cc1)C(=O)Nc1ccccc1C(F)(F)F

InChI:

InChI=1/C14H9F3INO/c15-14(16,17)11-3-1-2-4-12(11)19-13(20)9-5-7-10(18)8-6-9/h1-8H,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.153 kcal/mol

Physical Properties
Molecular Weight: 391.13 g/mol	logS: -5.40294	SlogP: 4.8738	Reactive groups: 0

Topological Properties
Globularity: 0.0247398	Sterimol/B1: 2.53525	Sterimol/B2: 2.91402	Sterimol/B3: 3.48662
Sterimol/B4: 5.31742	Sterimol/L: 16.0236

Surface and Volume Properties
Accessible surface: 494.62	Positive charged surface: 160.595	Negative charged surface: 334.025	Volume: 256
Hydrophobic surface: 376.623	Hydrophilic surface: 117.997

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.