MMsINC Database Search


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MMsINC code: MMs00057044

Type: Tautomer
Formula: C₁₂H₉F₅O₃

SMILES:

FC(F)(/C(/O)=C\C(=O)c1ccc(OC)cc1)C(F)(F)F

InChI:

InChI=1/C12H9F5O3/c1-20-8-4-2-7(3-5-8)9(18)6-10(19)11(13,14)12(15,16)17/h2-6,19H,1H3/b10-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.249 kcal/mol

Physical Properties
Molecular Weight: 296.191 g/mol	logS: -3.7064	SlogP: 4.3572	Reactive groups: 1

Topological Properties
Globularity: 0.0170562	Sterimol/B1: 2.62487	Sterimol/B2: 2.67679	Sterimol/B3: 3.10435
Sterimol/B4: 4.84711	Sterimol/L: 15.381

Surface and Volume Properties
Accessible surface: 449.852	Positive charged surface: 188.799	Negative charged surface: 261.053	Volume: 221.5
Hydrophobic surface: 250.519	Hydrophilic surface: 199.333

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00057040
APOLLO-ZINC04243682