MMsINC Database Search


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MMsINC code: MMs02550772

Type: Neutral
Formula: C₉H₇F₅O

SMILES:

FC(F)(C(O)c1ccccc1)C(F)(F)F

InChI:

InChI=1/C9H7F5O/c10-8(11,9(12,13)14)7(15)6-4-2-1-3-5-6/h1-5,7,15H/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.9281 kcal/mol

Physical Properties
Molecular Weight: 226.144 g/mol	logS: -2.94223	SlogP: 3.8529	Reactive groups: 0

Topological Properties
Globularity: 0.0996497	Sterimol/B1: 2.71761	Sterimol/B2: 3.455	Sterimol/B3: 3.59474
Sterimol/B4: 3.71826	Sterimol/L: 11.2425

Surface and Volume Properties
Accessible surface: 361.681	Positive charged surface: 121.953	Negative charged surface: 239.728	Volume: 166.25
Hydrophobic surface: 186.122	Hydrophilic surface: 175.559

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.