MMsINC Database Search


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MMsINC code: MMs03071137

Type: Ionized
Formula: C₁₇H₇F₅NO₂-

SMILES:

Fc1cc(F)cc2c1nc(cc2C(=O)[O-])-c1ccc(cc1)C(F)(F)F

InChI:

InChI=1/C17H8F5NO2/c18-10-5-11-12(16(24)25)7-14(23-15(11)13(19)6-10)8-1-3-9(4-2-8)17(20,21)22/h1-7H,(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.9805 kcal/mol

Physical Properties
Molecular Weight: 352.238 g/mol	logS: -6.24496	SlogP: 3.8738	Reactive groups: 0

Topological Properties
Globularity: 0.016398	Sterimol/B1: 2.32465	Sterimol/B2: 3.09214	Sterimol/B3: 3.64437
Sterimol/B4: 6.64647	Sterimol/L: 15.6709

Surface and Volume Properties
Accessible surface: 511.776	Positive charged surface: 160.875	Negative charged surface: 341.227	Volume: 268.75
Hydrophobic surface: 311.087	Hydrophilic surface: 200.689

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs03071136
PUBCHEM-ZINC03756440