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IBS-ZINC01897399

MMsINC code: MMs01780085

Type: Ionized
Formula: C₂₅H₂₁N₂O₄-

SMILES:

O=C(N\C(=C/c1ccccc1)\C(=O)NC(CC(=O)[O-])c1ccccc1)c1ccccc1

InChI:

InChI=1/C25H22N2O4/c28-23(29)17-21(19-12-6-2-7-13-19)26-25(31)22(16-18-10-4-1-5-11-18)27-24(30)20-14-8-3-9-15-20/h1-16,21H,17H2,(H,26,31)(H,27,30)(H,28,29)/p-1/b22-16-/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.2786 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 413.453 g/mol	logS: -5.94896	SlogP: 2.5505	Reactive groups: 0

Topological Properties
Globularity: 0.106375	Sterimol/B1: 2.52527	Sterimol/B2: 3.32567	Sterimol/B3: 5.32844
Sterimol/B4: 10.3616	Sterimol/L: 14.6891

Surface and Volume Properties
Accessible surface: 706.344	Positive charged surface: 366.488	Negative charged surface: 339.856	Volume: 403.25
Hydrophobic surface: 575.321	Hydrophilic surface: 131.023

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:

MMs01780084
IBS-ZINC01897399