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IBS-ZINC02270548

MMsINC code: MMs01819947

Type: Ionized
Formula: C₁₉H₁₆FN₂O₄-

SMILES:

Fc1ccc(cc1)\C=C(\NC(=O)c1ccccc1)/C(=O)NC(C(=O)[O-])C

InChI:

InChI=1/C19H17FN2O4/c1-12(19(25)26)21-18(24)16(11-13-7-9-15(20)10-8-13)22-17(23)14-5-3-2-4-6-14/h2-12H,1H3,(H,21,24)(H,22,23)(H,25,26)/p-1/b16-11-/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.6895 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 355.345 g/mol	logS: -4.92133	SlogP: 0.8512	Reactive groups: 0

Topological Properties
Globularity: 0.159981	Sterimol/B1: 3.11224	Sterimol/B2: 4.3735	Sterimol/B3: 4.94191
Sterimol/B4: 7.75324	Sterimol/L: 14.9953

Surface and Volume Properties
Accessible surface: 614.618	Positive charged surface: 304.512	Negative charged surface: 310.106	Volume: 326.5
Hydrophobic surface: 461.788	Hydrophilic surface: 152.83

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs01819946
IBS-ZINC02270548