MMsINC Database Search


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MMsINC code: MMs00057041

Type: Tautomer
Formula: C₁₂H₉F₅O₃

SMILES:

FC(F)(C(=O)CC(=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/h2-5H,6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.216 kcal/mol

Physical Properties
Molecular Weight: 296.191 g/mol	logS: -3.73977	SlogP: 3.8745	Reactive groups: 1

Topological Properties
Globularity: 0.03221	Sterimol/B1: 2.29728	Sterimol/B2: 3.18997	Sterimol/B3: 3.41085
Sterimol/B4: 5.7845	Sterimol/L: 14.6616

Surface and Volume Properties
Accessible surface: 459.003	Positive charged surface: 196.055	Negative charged surface: 262.948	Volume: 220.625
Hydrophobic surface: 235.982	Hydrophilic surface: 223.021

Pharmacophoric Properties
Hydrogen bond donors: 0	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