MMsINC Database Search


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MMsINC code: MMs00009857

Type: Neutral
Formula: C₄H₆F₃NO₂

SMILES:

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

InChI:

InChI=1/C4H6F3NO2/c5-4(6,7)1-2(8)3(9)10/h2H,1,8H2,(H,9,10)/t2-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.0744 kcal/mol

Physical Properties
Molecular Weight: 157.091 g/mol	logS: -0.5625	SlogP: 0.7706	Reactive groups: 0

Topological Properties
Globularity: 0.179608	Sterimol/B1: 2.51597	Sterimol/B2: 2.52142	Sterimol/B3: 3.40475
Sterimol/B4: 4.29353	Sterimol/L: 9.01567

Surface and Volume Properties
Accessible surface: 288.174	Positive charged surface: 128.565	Negative charged surface: 159.609	Volume: 110.625
Hydrophobic surface: 48.7171	Hydrophilic surface: 239.4569

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.