MMsINC Database Search


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MMsINC code: MMs00054998

Type: Neutral
Formula: C₈H₅F₃O₂

SMILES:

Fc1c(F)cc(cc1F)CC(O)=O

InChI:

InChI=1/C8H5F3O2/c9-5-1-4(3-7(12)13)2-6(10)8(5)11/h1-2H,3H2,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.2341 kcal/mol

Physical Properties
Molecular Weight: 190.12 g/mol	logS: -2.30069	SlogP: 1.73097	Reactive groups: 0

Topological Properties
Globularity: 0.105471	Sterimol/B1: 2.61136	Sterimol/B2: 2.66938	Sterimol/B3: 3.54411
Sterimol/B4: 5.06376	Sterimol/L: 10.9269

Surface and Volume Properties
Accessible surface: 334.163	Positive charged surface: 157.01	Negative charged surface: 177.152	Volume: 142.25
Hydrophobic surface: 240.214	Hydrophilic surface: 93.949

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

MMs00054999
APOLLO-ZINC02575058