MMsINC Database Search


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MMsINC code: MMs01534914

Type: Neutral
Formula: C₉H₈F₃NO₂

SMILES:

FC(F)(F)C(=O)Nc1cc(ccc1)CO

InChI:

InChI=1/C9H8F3NO2/c10-9(11,12)8(15)13-7-3-1-2-6(4-7)5-14/h1-4,14H,5H2,(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.0839 kcal/mol

Physical Properties
Molecular Weight: 219.162 g/mol	logS: -2.44098	SlogP: 2.366	Reactive groups: 0

Topological Properties
Globularity: 0.0471223	Sterimol/B1: 2.46621	Sterimol/B2: 2.53317	Sterimol/B3: 2.98427
Sterimol/B4: 6.19593	Sterimol/L: 11.2058

Surface and Volume Properties
Accessible surface: 388.913	Positive charged surface: 177.11	Negative charged surface: 211.803	Volume: 173.625
Hydrophobic surface: 170.257	Hydrophilic surface: 218.656

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.