MMsINC Database Search


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MMsINC code: MMs03914936

Type: Neutral
Formula: C₁₁H₁₁F₃O

SMILES:

FC(F)(F)c1ccc(cc1)CCC(=O)C

InChI:

InChI=1/C11H11F3O/c1-8(15)2-3-9-4-6-10(7-5-9)11(12,13)14/h4-7H,2-3H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.6596 kcal/mol

Physical Properties
Molecular Weight: 216.202 g/mol	logS: -2.69709	SlogP: 3.53847	Reactive groups: 1

Topological Properties
Globularity: 0.0779871	Sterimol/B1: 2.10996	Sterimol/B2: 3.61474	Sterimol/B3: 3.62235
Sterimol/B4: 3.96554	Sterimol/L: 13.7426

Surface and Volume Properties
Accessible surface: 413.894	Positive charged surface: 190.564	Negative charged surface: 223.33	Volume: 191.125
Hydrophobic surface: 273.11	Hydrophilic surface: 140.784

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.