MMsINC Database Search


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MMsINC code: MMs00003183

Type: Neutral
Formula: C₁₀H₉F₃O

SMILES:

FC(F)(F)c1cc(ccc1)CC(=O)C

InChI:

InChI=1/C10H9F3O/c1-7(14)5-8-3-2-4-9(6-8)10(11,12)13/h2-4,6H,5H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.3583 kcal/mol

Physical Properties
Molecular Weight: 202.175 g/mol	logS: -2.81517	SlogP: 3.14837	Reactive groups: 1

Topological Properties
Globularity: 0.0799193	Sterimol/B1: 2.90443	Sterimol/B2: 3.29893	Sterimol/B3: 3.32835
Sterimol/B4: 5.02155	Sterimol/L: 11.7007

Surface and Volume Properties
Accessible surface: 380.236	Positive charged surface: 172.105	Negative charged surface: 208.131	Volume: 173.5
Hydrophobic surface: 244.927	Hydrophilic surface: 135.309

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.