MMsINC Database Search


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MMsINC code: MMs00049739

Type: Neutral
Formula: C₉H₅F₅O

SMILES:

FC(F)(C(=O)c1ccccc1)C(F)(F)F

InChI:

InChI=1/C9H5F5O/c10-8(11,9(12,13)14)7(15)6-4-2-1-3-5-6/h1-5H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.1206 kcal/mol

Physical Properties
Molecular Weight: 224.128 g/mol	logS: -3.47612	SlogP: 3.9067	Reactive groups: 1

Topological Properties
Globularity: 0.0398578	Sterimol/B1: 2.62494	Sterimol/B2: 2.6556	Sterimol/B3: 3.53636
Sterimol/B4: 4.14508	Sterimol/L: 11.5489

Surface and Volume Properties
Accessible surface: 356.95	Positive charged surface: 108.056	Negative charged surface: 248.894	Volume: 158.375
Hydrophobic surface: 180.397	Hydrophilic surface: 176.553

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: no related molecules available.