MMsINC Database Search


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MMsINC code: MMs02843192

Type: Neutral
Formula: C₁₂H₁₄F₃NO₂

SMILES:

FC(F)(F)c1cc(ccc1)CC(NCC(O)=O)C

InChI:

InChI=1/C12H14F3NO2/c1-8(16-7-11(17)18)5-9-3-2-4-10(6-9)12(13,14)15/h2-4,6,8,16H,5,7H2,1H3,(H,17,18)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.8948 kcal/mol

Physical Properties
Molecular Weight: 261.243 g/mol	logS: -2.56645	SlogP: 2.62207	Reactive groups: 0

Topological Properties
Globularity: 0.180213	Sterimol/B1: 2.42989	Sterimol/B2: 3.80268	Sterimol/B3: 3.96142
Sterimol/B4: 7.24816	Sterimol/L: 12.057

Surface and Volume Properties
Accessible surface: 459.955	Positive charged surface: 233.772	Negative charged surface: 226.183	Volume: 224.75
Hydrophobic surface: 227.746	Hydrophilic surface: 232.209

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.