MMsINC Database Search


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MMsINC code: MMs02122681

Type: Neutral
Formula: C₁₄H₁₆F₃NO₂

SMILES:

FC(F)(F)c1cc(ccc1)C(=O)N1CC(OC(C1)C)C

InChI:

InChI=1/C14H16F3NO2/c1-9-7-18(8-10(2)20-9)13(19)11-4-3-5-12(6-11)14(15,16)17/h3-6,9-10H,7-8H2,1-2H3/t9-,10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.7361 kcal/mol

Physical Properties
Molecular Weight: 287.281 g/mol	logS: -3.42747	SlogP: 3.2663	Reactive groups: 0

Topological Properties
Globularity: 0.110403	Sterimol/B1: 1.969	Sterimol/B2: 2.29934	Sterimol/B3: 4.86985
Sterimol/B4: 7.33394	Sterimol/L: 13.5635

Surface and Volume Properties
Accessible surface: 481.904	Positive charged surface: 259.162	Negative charged surface: 222.743	Volume: 251.625
Hydrophobic surface: 304.948	Hydrophilic surface: 176.956

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.