MMsINC Database Search


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MMsINC code: MMs00057040

Type: Neutral
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/h2-6,18H,1H3/b9-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.0337 kcal/mol

Physical Properties
Molecular Weight: 296.191 g/mol	logS: -3.7064	SlogP: 4.2006	Reactive groups: 1

Topological Properties
Globularity: 0.033391	Sterimol/B1: 2.6049	Sterimol/B2: 3.10339	Sterimol/B3: 3.38898
Sterimol/B4: 5.77998	Sterimol/L: 14.4737

Surface and Volume Properties
Accessible surface: 454.504	Positive charged surface: 192.656	Negative charged surface: 261.848	Volume: 221.5
Hydrophobic surface: 233.899	Hydrophilic surface: 220.605

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

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Ions/Tautomers related molecules

MMs00057041 APOLLO-ZINC04243682	MMs00057043 APOLLO-ZINC04243682	MMs00057042 APOLLO-ZINC04243682
MMs00057044 APOLLO-ZINC04243682