MMsINC Database Search


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MMsINC code: MMs03275933

Type: Neutral
Formula: C₁₉H₁₇F₃O₂

SMILES:

FC(F)(F)c1cc(ccc1)C(C(C(=O)C)C(=O)C)c1ccccc1

InChI:

InChI=1/C19H17F3O2/c1-12(23)17(13(2)24)18(14-7-4-3-5-8-14)15-9-6-10-16(11-15)19(20,21)22/h3-11,17-18H,1-2H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.1477 kcal/mol

Physical Properties
Molecular Weight: 334.337 g/mol	logS: -4.55282	SlogP: 4.943	Reactive groups: 0

Topological Properties
Globularity: 0.240381	Sterimol/B1: 2.21481	Sterimol/B2: 4.0794	Sterimol/B3: 4.17916
Sterimol/B4: 7.56563	Sterimol/L: 12.6116

Surface and Volume Properties
Accessible surface: 524.523	Positive charged surface: 239.239	Negative charged surface: 285.284	Volume: 300.75
Hydrophobic surface: 361.437	Hydrophilic surface: 163.086

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs03275934
PUBCHEM-ZINC05459014