MMsINC Database Search


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MMsINC code: MMs01745802

Type: Neutral
Formula: C₁₃H₁₄F₃O₃P

SMILES:

P(OCC)(=O)(C(O)(C(F)(F)F)c1ccccc1)C#CC

InChI:

InChI=1/C13H14F3O3P/c1-3-10-20(18,19-4-2)12(17,13(14,15)16)11-8-6-5-7-9-11/h5-9,17H,4H2,1-2H3/t12-,20+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.6518 kcal/mol

Physical Properties
Molecular Weight: 306.22 g/mol	logS: -3.3799	SlogP: 3.35061	Reactive groups: 0

Topological Properties
Globularity: 0.122773	Sterimol/B1: 2.32239	Sterimol/B2: 3.82682	Sterimol/B3: 4.05149
Sterimol/B4: 8.06751	Sterimol/L: 13.9897

Surface and Volume Properties
Accessible surface: 499.495	Positive charged surface: 250.917	Negative charged surface: 248.578	Volume: 260.875
Hydrophobic surface: 328.132	Hydrophilic surface: 171.363

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.