MMsINC Database Search


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MMsINC code: MMs02544515

Type: Neutral
Formula: C₈H₆F₅NO

SMILES:

FC(F)(C(O)c1cccnc1)C(F)(F)F

InChI:

InChI=1/C8H6F5NO/c9-7(10,8(11,12)13)6(15)5-2-1-3-14-4-5/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)=65.177 kcal/mol

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

Topological Properties
Globularity: 0.104977	Sterimol/B1: 2.63081	Sterimol/B2: 2.99243	Sterimol/B3: 3.11995
Sterimol/B4: 4.51419	Sterimol/L: 11.1575

Surface and Volume Properties
Accessible surface: 352.636	Positive charged surface: 145.036	Negative charged surface: 207.6	Volume: 161
Hydrophobic surface: 160.238	Hydrophilic surface: 192.398

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.