MMsINC Database Search


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MMsINC code: MMs02550885

Type: Ionized
Formula: C₉H₄F₃O₃-

SMILES:

FC(Oc1ccc(cc1)C(=O)[O-])=C(F)F

InChI:

InChI=1/C9H5F3O3/c10-7(11)8(12)15-6-3-1-5(2-4-6)9(13)14/h1-4H,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.7609 kcal/mol

Physical Properties
Molecular Weight: 217.122 g/mol	logS: -3.29349	SlogP: 1.6818	Reactive groups: 0

Topological Properties
Globularity: 0.0365916	Sterimol/B1: 2.28924	Sterimol/B2: 2.48444	Sterimol/B3: 3.10706
Sterimol/B4: 5.04219	Sterimol/L: 12.6186

Surface and Volume Properties
Accessible surface: 371.632	Positive charged surface: 134.608	Negative charged surface: 237.025	Volume: 163.375
Hydrophobic surface: 246.392	Hydrophilic surface: 125.24

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

MMs02550884
OAKWOOD-ZINC04290245