MMsINC Database Search


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MMsINC code: MMs02553019

Type: Neutral
Formula: C₁₄H₉F₃O₃

SMILES:

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

InChI:

InChI=1/C14H9F3O3/c15-14(16,17)10-4-1-8(2-5-10)9-3-6-12(18)11(7-9)13(19)20/h1-7,18H,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.8564 kcal/mol

Physical Properties
Molecular Weight: 282.217 g/mol	logS: -4.47526	SlogP: 4.0877	Reactive groups: 0

Topological Properties
Globularity: 0.00987315	Sterimol/B1: 2.24456	Sterimol/B2: 2.73754	Sterimol/B3: 3.1732
Sterimol/B4: 6.12934	Sterimol/L: 13.9443

Surface and Volume Properties
Accessible surface: 456.145	Positive charged surface: 180.394	Negative charged surface: 264.68	Volume: 229.375
Hydrophobic surface: 220.033	Hydrophilic surface: 236.112

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02553020
OAKWOOD-ZINC04312757