MMsINC Database Search


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MMsINC code: MMs02548818

Type: Tautomer
Formula: C₁₀H₇F₃O₂

SMILES:

Fc1ccc(cc1)C(=O)\C=C(/O)\C(F)F

InChI:

InChI=1/C10H7F3O2/c11-7-3-1-6(2-4-7)8(14)5-9(15)10(12)13/h1-5,10,15H/b9-5-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.579 kcal/mol

Physical Properties
Molecular Weight: 216.158 g/mol	logS: -2.69278	SlogP: 3.1353	Reactive groups: 1

Topological Properties
Globularity: 0.0132177	Sterimol/B1: 2.53969	Sterimol/B2: 2.63665	Sterimol/B3: 2.63948
Sterimol/B4: 5.25066	Sterimol/L: 12.5614

Surface and Volume Properties
Accessible surface: 382.068	Positive charged surface: 153.884	Negative charged surface: 228.184	Volume: 173.625
Hydrophobic surface: 233.107	Hydrophilic surface: 148.961

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02548815
OAKWOOD-ZINC04243637