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MMsINC code: MMs00191171

Type: Ionized
Formula: C₂₂H₁₇N₂O₄-

SMILES:

O=C(Nc1ccc(NC(=O)C)cc1)c1ccccc1-c1ccccc1C(=O)[O-]

InChI:

InChI=1/C22H18N2O4/c1-14(25)23-15-10-12-16(13-11-15)24-21(26)19-8-4-2-6-17(19)18-7-3-5-9-20(18)22(27)28/h2-13H,1H3,(H,23,25)(H,24,26)(H,27,28)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.3224 kcal/mol

Physical Properties
Molecular Weight: 373.388 g/mol	logS: -6.22055	SlogP: 2.9278	Reactive groups: 0

Topological Properties
Globularity: 0.103091	Sterimol/B1: 4.31688	Sterimol/B2: 4.93804	Sterimol/B3: 5.4739
Sterimol/B4: 6.13487	Sterimol/L: 17.6259

Surface and Volume Properties
Accessible surface: 621.81	Positive charged surface: 321.303	Negative charged surface: 300.227	Volume: 352.25
Hydrophobic surface: 487.397	Hydrophilic surface: 134.413

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

MMs00191170
ASINEX-ZINC00848419