MMsINC Database Search


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MMsINC code: MMs02242947

Type: Ionized
Formula: C₂₃H₁₄F₂NO₂-

SMILES:

Fc1ccccc1-c1ccc(cc1)-c1nc2c(cc(F)cc2)c(C(=O)[O-])c1C

InChI:

InChI=1/C23H15F2NO2/c1-13-21(23(27)28)18-12-16(24)10-11-20(18)26-22(13)15-8-6-14(7-9-15)17-4-2-3-5-19(17)25/h2-12H,1H3,(H,27,28)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.8717 kcal/mol

Physical Properties
Molecular Weight: 374.366 g/mol	logS: -7.77526	SlogP: 4.51892	Reactive groups: 0

Topological Properties
Globularity: 0.0276681	Sterimol/B1: 2.47834	Sterimol/B2: 2.87	Sterimol/B3: 3.71025
Sterimol/B4: 7.68007	Sterimol/L: 18.722

Surface and Volume Properties
Accessible surface: 608.786	Positive charged surface: 275.853	Negative charged surface: 321.373	Volume: 337.375
Hydrophobic surface: 519.436	Hydrophilic surface: 89.35

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

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Parent related molecule:

MMs02242946
NCID-ZINC01587011