MMsINC Database Search


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MMsINC code: MMs01075870

Type: Neutral
Formula: C₁₂H₇F₃O₄

SMILES:

FC(F)(F)Oc1cc(ccc1)-c1oc(cc1)C(O)=O

InChI:

InChI=1/C12H7F3O4/c13-12(14,15)19-8-3-1-2-7(6-8)9-4-5-10(18-9)11(16)17/h1-6H,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.5397 kcal/mol

Physical Properties
Molecular Weight: 272.178 g/mol	logS: -4.69036	SlogP: 3.9633	Reactive groups: 0

Topological Properties
Globularity: 0.00878971	Sterimol/B1: 2.43867	Sterimol/B2: 2.63763	Sterimol/B3: 2.6385
Sterimol/B4: 6.23853	Sterimol/L: 13.9035

Surface and Volume Properties
Accessible surface: 447.049	Positive charged surface: 180.662	Negative charged surface: 266.387	Volume: 209.75
Hydrophobic surface: 219.329	Hydrophilic surface: 227.72

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

MMs01075871
CHEMSTAR-ZINC00570083