MMsINC Database Search


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MMsINC code: MMs02122556

Type: Neutral
Formula: C₁₁H₁₄F₃NO₂

SMILES:

FC(F)(F)C(O)CNC(CO)c1ccccc1

InChI:

InChI=1/C11H14F3NO2/c12-11(13,14)10(17)6-15-9(7-16)8-4-2-1-3-5-8/h1-5,9-10,15-17H,6-7H2/t9-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5493 kcal/mol

Physical Properties
Molecular Weight: 249.232 g/mol	logS: -1.80329	SlogP: 1.7482	Reactive groups: 0

Topological Properties
Globularity: 0.145097	Sterimol/B1: 2.6659	Sterimol/B2: 3.52265	Sterimol/B3: 3.94635
Sterimol/B4: 5.54012	Sterimol/L: 13.4745

Surface and Volume Properties
Accessible surface: 450.907	Positive charged surface: 243.245	Negative charged surface: 207.661	Volume: 215.125
Hydrophobic surface: 260.437	Hydrophilic surface: 190.47

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

MMs02122557
KEYORGANICS-ZINC04092341