MMsINC Database Search


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MMsINC code: MMs02617278

Type: Neutral
Formula: C₁₃H₁₄F₃NO₂

SMILES:

FC(F)(F)c1cc(ccc1)CC1CC(NC1)C(O)=O

InChI:

InChI=1/C13H14F3NO2/c14-13(15,16)10-3-1-2-8(5-10)4-9-6-11(12(18)19)17-7-9/h1-3,5,9,11,17H,4,6-7H2,(H,18,19)/t9-,11+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.2033 kcal/mol

Physical Properties
Molecular Weight: 273.254 g/mol	logS: -2.66618	SlogP: 2.62207	Reactive groups: 0

Topological Properties
Globularity: 0.0816244	Sterimol/B1: 2.43785	Sterimol/B2: 3.01621	Sterimol/B3: 4.09386
Sterimol/B4: 5.83274	Sterimol/L: 14.63

Surface and Volume Properties
Accessible surface: 463.425	Positive charged surface: 239.708	Negative charged surface: 223.717	Volume: 233.375
Hydrophobic surface: 239.926	Hydrophilic surface: 223.499

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