MMsINC Database Search


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MMsINC code: MMs00702068

Type: Neutral
Formula: C₁₄H₁₅F₃O₂

SMILES:

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

InChI:

InChI=1/C14H15F3O2/c1-10(2)8-12(18)9-13(19,14(15,16)17)11-6-4-3-5-7-11/h3-8,19H,9H2,1-2H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.911 kcal/mol

Physical Properties
Molecular Weight: 272.266 g/mol	logS: -3.60919	SlogP: 4.0933	Reactive groups: 1

Topological Properties
Globularity: 0.180819	Sterimol/B1: 2.44212	Sterimol/B2: 3.95088	Sterimol/B3: 4.99836
Sterimol/B4: 6.34172	Sterimol/L: 12.0228

Surface and Volume Properties
Accessible surface: 462.653	Positive charged surface: 236.888	Negative charged surface: 225.765	Volume: 240.625
Hydrophobic surface: 338.687	Hydrophilic surface: 123.966

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.