MMsINC Database Search


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MMsINC code: MMs03432479

Type: Neutral
Formula: C₁₄H₁₇F₃N₂O₂

SMILES:

FC(F)(F)c1cc(NC(=O)N2CCCCC2CO)ccc1

InChI:

InChI=1/C14H17F3N2O2/c15-14(16,17)10-4-3-5-11(8-10)18-13(21)19-7-2-1-6-12(19)9-20/h3-5,8,12,20H,1-2,6-7,9H2,(H,18,21)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.7271 kcal/mol

Physical Properties
Molecular Weight: 302.296 g/mol	logS: -2.93036	SlogP: 3.3956	Reactive groups: 0

Topological Properties
Globularity: 0.0553881	Sterimol/B1: 3.12469	Sterimol/B2: 3.22991	Sterimol/B3: 3.50325
Sterimol/B4: 6.40338	Sterimol/L: 14.2749

Surface and Volume Properties
Accessible surface: 496.547	Positive charged surface: 296.883	Negative charged surface: 199.664	Volume: 258.25
Hydrophobic surface: 333.456	Hydrophilic surface: 163.091

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.