MMsINC Database Search


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MMsINC code: MMs03286941

Type: Ionized
Formula: C₁₅H₁₆F₃O₄-

SMILES:

FC(F)(F)C1(CC(=O)C=C(C)C1(O)\C=C\C(=C/C(=O)[O-])\C)C

InChI:

InChI=1/C15H17F3O4/c1-9(6-12(20)21)4-5-14(22)10(2)7-11(19)8-13(14,3)15(16,17)18/h4-7,22H,8H2,1-3H3,(H,20,21)/p-1/b5-4+,9-6+/t13-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.4304 kcal/mol

Physical Properties
Molecular Weight: 317.283 g/mol	logS: -3.2323	SlogP: 1.8775	Reactive groups: 1

Topological Properties
Globularity: 0.220994	Sterimol/B1: 2.35863	Sterimol/B2: 3.11062	Sterimol/B3: 5.02919
Sterimol/B4: 7.66448	Sterimol/L: 13.4722

Surface and Volume Properties
Accessible surface: 494	Positive charged surface: 229.471	Negative charged surface: 264.529	Volume: 271.75
Hydrophobic surface: 246.103	Hydrophilic surface: 247.897

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs03286940
PUBCHEM-ZINC05497526