MMsINC Database Search


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MMsINC code: MMs03034143

Type: Ionized
Formula: C₁₄H₅F₇NO₂-

SMILES:

Fc1c(C(=O)[O-])c(Nc2cc(ccc2)C(F)(F)F)c(F)c(F)c1F

InChI:

InChI=1/C14H6F7NO2/c15-8-7(13(23)24)12(11(18)10(17)9(8)16)22-6-3-1-2-5(4-6)14(19,20)21/h1-4,22H,(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.213 kcal/mol

Physical Properties
Molecular Weight: 352.185 g/mol	logS: -5.47152	SlogP: 3.6804	Reactive groups: 0

Topological Properties
Globularity: 0.0624698	Sterimol/B1: 2.23055	Sterimol/B2: 2.94362	Sterimol/B3: 3.99314
Sterimol/B4: 6.40842	Sterimol/L: 12.9147

Surface and Volume Properties
Accessible surface: 476.099	Positive charged surface: 146.339	Negative charged surface: 329.76	Volume: 243.875
Hydrophobic surface: 298.265	Hydrophilic surface: 177.834

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Parent related molecule:

MMs03034142
PUBCHEM-ZINC03651444