MMsINC Database Search


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MMsINC code: MMs02164297

Type: Neutral
Formula: C₅H₈F₃NO₂

SMILES:

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

InChI:

InChI=1/C5H8F3NO2/c6-5(7,8)2-1-3(9)4(10)11/h3H,1-2,9H2,(H,10,11)/t3-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.485 kcal/mol

Physical Properties
Molecular Weight: 171.118 g/mol	logS: -0.76427	SlogP: 1.1607	Reactive groups: 0

Topological Properties
Globularity: 0.137905	Sterimol/B1: 2.85972	Sterimol/B2: 2.99946	Sterimol/B3: 3.18412
Sterimol/B4: 4.07979	Sterimol/L: 10.1

Surface and Volume Properties
Accessible surface: 321.492	Positive charged surface: 155.874	Negative charged surface: 165.618	Volume: 131.375
Hydrophobic surface: 71.9509	Hydrophilic surface: 249.5411

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.