MMsINC Database Search


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MMsINC code: MMs00022863

Type: Neutral
Formula: C₁₀H₁₀F₃NO₂

SMILES:

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

InChI:

InChI=1/C10H10F3NO2/c11-10(12,13)7-3-1-2-6(4-7)5-8(14)9(15)16/h1-4,8H,5,14H2,(H,15,16)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.2758 kcal/mol

Physical Properties
Molecular Weight: 233.189 g/mol	logS: -2.16366	SlogP: 1.97127	Reactive groups: 0

Topological Properties
Globularity: 0.0706107	Sterimol/B1: 2.49328	Sterimol/B2: 2.83626	Sterimol/B3: 3.18594
Sterimol/B4: 5.86563	Sterimol/L: 12.7324

Surface and Volume Properties
Accessible surface: 401.121	Positive charged surface: 175.042	Negative charged surface: 226.079	Volume: 190.375
Hydrophobic surface: 163.752	Hydrophilic surface: 237.369

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.