MMsINC Database Search


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MMsINC code: MMs00054849

Type: Neutral
Formula: C₁₄H₉F₃O₂

SMILES:

FC(F)(F)c1cc(ccc1)-c1ccc(cc1)C(O)=O

InChI:

InChI=1/C14H9F3O2/c15-14(16,17)12-3-1-2-11(8-12)9-4-6-10(7-5-9)13(18)19/h1-8H,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6619 kcal/mol

Physical Properties
Molecular Weight: 266.218 g/mol	logS: -4.83721	SlogP: 4.3821	Reactive groups: 0

Topological Properties
Globularity: 0.0082509	Sterimol/B1: 2.15682	Sterimol/B2: 2.47524	Sterimol/B3: 2.81403
Sterimol/B4: 6.14327	Sterimol/L: 14.2961

Surface and Volume Properties
Accessible surface: 443.457	Positive charged surface: 160.876	Negative charged surface: 271.51	Volume: 219.75
Hydrophobic surface: 246.913	Hydrophilic surface: 196.544

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

MMs00054850
APOLLO-ZINC02574073