MMsINC Database Search


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MMsINC code: MMs00018184

Type: Neutral
Formula: C₈H₅F₃O

SMILES:

Fc1cc(F)c(F)cc1C(=O)C

InChI:

InChI=1/C8H5F3O/c1-4(12)5-2-7(10)8(11)3-6(5)9/h2-3H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.8986 kcal/mol

Physical Properties
Molecular Weight: 174.121 g/mol	logS: -2.58209	SlogP: 2.3065	Reactive groups: 0

Topological Properties
Globularity: 0.0196578	Sterimol/B1: 2.37441	Sterimol/B2: 2.3757	Sterimol/B3: 3.82143
Sterimol/B4: 4.47249	Sterimol/L: 10.4325

Surface and Volume Properties
Accessible surface: 316.302	Positive charged surface: 136.206	Negative charged surface: 180.096	Volume: 136.75
Hydrophobic surface: 279.335	Hydrophilic surface: 36.967

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.