MMsINC Database Search


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MMsINC code: MMs01251801

Type: Tautomer
Formula: C₁₀H₆F₄O₂

SMILES:

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

InChI:

InChI=1/C10H6F4O2/c11-7-3-1-6(2-4-7)8(15)5-9(16)10(12,13)14/h1-5,16H/b9-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.2059 kcal/mol

Physical Properties
Molecular Weight: 234.148 g/mol	logS: -3.24766	SlogP: 3.4325	Reactive groups: 1

Topological Properties
Globularity: 0.0158653	Sterimol/B1: 2.44679	Sterimol/B2: 2.4836	Sterimol/B3: 2.75676
Sterimol/B4: 5.04879	Sterimol/L: 12.6561

Surface and Volume Properties
Accessible surface: 380.67	Positive charged surface: 133.235	Negative charged surface: 247.435	Volume: 175.75
Hydrophobic surface: 227.853	Hydrophilic surface: 152.817

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:

MMs01251798
ENAMINE-ZINC02549623