MMsINC Database Search


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MMsINC code: MMs02891298

Type: Neutral
Formula: C₉H₁₀F₃NO

SMILES:

FC(F)(F)c1ccc(cc1)C(O)CN

InChI:

InChI=1/C9H10F3NO/c10-9(11,12)7-3-1-6(2-4-7)8(14)5-13/h1-4,8,14H,5,13H2/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.4497 kcal/mol

Physical Properties
Molecular Weight: 205.179 g/mol	logS: -1.90381	SlogP: 2.1045	Reactive groups: 0

Topological Properties
Globularity: 0.0804714	Sterimol/B1: 2.42329	Sterimol/B2: 2.86135	Sterimol/B3: 3.23099
Sterimol/B4: 4.82965	Sterimol/L: 12.0728

Surface and Volume Properties
Accessible surface: 378.512	Positive charged surface: 184.133	Negative charged surface: 194.379	Volume: 172.5
Hydrophobic surface: 167.222	Hydrophilic surface: 211.29

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.