MMsINC Database Search


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MMsINC code: MMs02229114

Type: Neutral
Formula: C₈H₁₂F₃NO₃

SMILES:

FC(F)(F)C(=O)NC(C(CC)C)C(O)=O

InChI:

InChI=1/C8H12F3NO3/c1-3-4(2)5(6(13)14)12-7(15)8(9,10)11/h4-5H,3H2,1-2H3,(H,12,15)(H,13,14)/t4-,5+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.7955 kcal/mol

Physical Properties
Molecular Weight: 227.182 g/mol	logS: -2.08791	SlogP: 1.5841	Reactive groups: 0

Topological Properties
Globularity: 0.209796	Sterimol/B1: 2.86964	Sterimol/B2: 2.89586	Sterimol/B3: 3.71608
Sterimol/B4: 6.66913	Sterimol/L: 11.12

Surface and Volume Properties
Accessible surface: 394.156	Positive charged surface: 181.216	Negative charged surface: 212.94	Volume: 181.875
Hydrophobic surface: 134.726	Hydrophilic surface: 259.43

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

MMs02229115
NCID-ZINC01568171