MMsINC Database Search


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MMsINC code: MMs03071234

Type: Neutral
Formula: C₁₇H₈F₅NO₂

SMILES:

Fc1cc(F)ccc1-c1nc2c(cccc2C(F)(F)F)c(c1)C(O)=O

InChI:

InChI=1/C17H8F5NO2/c18-8-4-5-10(13(19)6-8)14-7-11(16(24)25)9-2-1-3-12(15(9)23-14)17(20,21)22/h1-7H,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.1678 kcal/mol

Physical Properties
Molecular Weight: 353.246 g/mol	logS: -5.98451	SlogP: 5.2085	Reactive groups: 0

Topological Properties
Globularity: 0.00881276	Sterimol/B1: 2.58745	Sterimol/B2: 2.6886	Sterimol/B3: 5.28807
Sterimol/B4: 6.719	Sterimol/L: 14.4803

Surface and Volume Properties
Accessible surface: 501.448	Positive charged surface: 200.161	Negative charged surface: 290.187	Volume: 269.875
Hydrophobic surface: 309.429	Hydrophilic surface: 192.019

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs03071235
PUBCHEM-ZINC03756583