MMsINC Database Search


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MMsINC code: MMs00707491

Type: Neutral
Formula: C₁₅H₇F₅O₂

SMILES:

Fc1c(/C(=C\c2ccccc2)/C(O)=O)c(F)c(F)c(F)c1F

InChI:

InChI=1/C15H7F5O2/c16-10-9(11(17)13(19)14(20)12(10)18)8(15(21)22)6-7-4-2-1-3-5-7/h1-6H,(H,21,22)/b8-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.9211 kcal/mol

Physical Properties
Molecular Weight: 314.209 g/mol	logS: -5.11249	SlogP: 4.0073	Reactive groups: 0

Topological Properties
Globularity: 0.230944	Sterimol/B1: 3.24444	Sterimol/B2: 4.64227	Sterimol/B3: 4.76173
Sterimol/B4: 6.08335	Sterimol/L: 11.4907

Surface and Volume Properties
Accessible surface: 458.768	Positive charged surface: 183.223	Negative charged surface: 275.545	Volume: 239.75
Hydrophobic surface: 368.127	Hydrophilic surface: 90.641

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

MMs00707492
CHEMBRIDGE-ZINC02333974