MMsINC Database Search


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MMsINC code: MMs00043990

Type: Neutral
Formula: C₉H₁₀F₃NO

SMILES:

FC(F)(F)Oc1ccccc1NCC

InChI:

InChI=1/C9H10F3NO/c1-2-13-7-5-3-4-6-8(7)14-9(10,11)12/h3-6,13H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.7592 kcal/mol

Physical Properties
Molecular Weight: 205.179 g/mol	logS: -2.69788	SlogP: 3.4369	Reactive groups: 0

Topological Properties
Globularity: 0.037331	Sterimol/B1: 2.63364	Sterimol/B2: 2.64264	Sterimol/B3: 4.23879
Sterimol/B4: 5.90136	Sterimol/L: 10.891

Surface and Volume Properties
Accessible surface: 383.111	Positive charged surface: 195.618	Negative charged surface: 187.494	Volume: 173.5
Hydrophobic surface: 228.57	Hydrophilic surface: 154.541

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.