MMsINC Database Search


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MMsINC code: MMs01728765

Type: Ionized
Formula: C₁₇H₁₅N₂O₄-

SMILES:

O=C([O-])c1ccccc1N/C(/O)=C\C(=O)NCc1ccccc1

InChI:

InChI=1/C17H16N2O4/c20-15(18-11-12-6-2-1-3-7-12)10-16(21)19-14-9-5-4-8-13(14)17(22)23/h1-10,19,21H,11H2,(H,18,20)(H,22,23)/p-1/b16-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.1164 kcal/mol

Physical Properties
Molecular Weight: 311.317 g/mol	logS: -3.58752	SlogP: 1.4442	Reactive groups: 0

Topological Properties
Globularity: 0.0314691	Sterimol/B1: 2.974	Sterimol/B2: 3.51939	Sterimol/B3: 3.64665
Sterimol/B4: 5.6682	Sterimol/L: 18.4509

Surface and Volume Properties
Accessible surface: 568.281	Positive charged surface: 302.561	Negative charged surface: 265.72	Volume: 289.75
Hydrophobic surface: 408.339	Hydrophilic surface: 159.942

Pharmacophoric Properties
Hydrogen bond donors: 3	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:

MMs01728756
IBS-ZINC00045281