MMsINC Database Search


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MMsINC code: MMs02544517

Type: Neutral
Formula: C₈H₆F₅NO

SMILES:

FC(F)(C(O)c1ccncc1)C(F)(F)F

InChI:

InChI=1/C8H6F5NO/c9-7(10,8(11,12)13)6(15)5-1-3-14-4-2-5/h1-4,6,15H/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.3192 kcal/mol

Physical Properties
Molecular Weight: 227.132 g/mol	logS: -1.68409	SlogP: 3.2479	Reactive groups: 0

Topological Properties
Globularity: 0.113573	Sterimol/B1: 2.4479	Sterimol/B2: 2.92944	Sterimol/B3: 3.1955
Sterimol/B4: 4.81512	Sterimol/L: 10.5664

Surface and Volume Properties
Accessible surface: 349.522	Positive charged surface: 154.05	Negative charged surface: 195.472	Volume: 160
Hydrophobic surface: 158.703	Hydrophilic surface: 190.819

Pharmacophoric Properties
Hydrogen bond donors: 1	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.