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IBS-ZINC05177958

MMsINC code: MMs01927659

Type: Ionized
Formula: C₁₉H₁₃FN₃O₅-

SMILES:

Fc1ccc(cc1)CN1C(=O)\C(=C\Nc2cc(ccc2)C(=O)[O-])\C(=O)NC1=O

InChI:

InChI=1/C19H14FN3O5/c20-13-6-4-11(5-7-13)10-23-17(25)15(16(24)22-19(23)28)9-21-14-3-1-2-12(8-14)18(26)27/h1-9,21H,10H2,(H,26,27)(H,22,24,28)/p-1/b15-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.8321 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 382.327 g/mol	logS: -4.58749	SlogP: 1.03	Reactive groups: 0

Topological Properties
Globularity: 0.0542163	Sterimol/B1: 2.80007	Sterimol/B2: 3.29602	Sterimol/B3: 4.57033
Sterimol/B4: 7.06573	Sterimol/L: 18.3268

Surface and Volume Properties
Accessible surface: 604.542	Positive charged surface: 281.265	Negative charged surface: 323.277	Volume: 327.375
Hydrophobic surface: 372.473	Hydrophilic surface: 232.069

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs01927658
IBS-ZINC05177958