MMsINC Database Search


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MMsINC code: MMs02548721

Type: Tautomer
Formula: C₁₀H₆F₃IO₂

SMILES:

Ic1ccc(cc1)C(=O)CC(=O)C(F)(F)F

InChI:

InChI=1/C10H6F3IO2/c11-10(12,13)9(16)5-8(15)6-1-3-7(14)4-2-6/h1-4H,5H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.2957 kcal/mol

Physical Properties
Molecular Weight: 342.054 g/mol	logS: -3.97757	SlogP: 3.4153	Reactive groups: 1

Topological Properties
Globularity: 0.0208376	Sterimol/B1: 2.53739	Sterimol/B2: 2.63715	Sterimol/B3: 2.63998
Sterimol/B4: 5.24398	Sterimol/L: 14.7272

Surface and Volume Properties
Accessible surface: 427.675	Positive charged surface: 117.849	Negative charged surface: 309.826	Volume: 202.375
Hydrophobic surface: 257.932	Hydrophilic surface: 169.743

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs02548720
OAKWOOD-ZINC04243209