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IBS-ZINC01160609

MMsINC code: MMs01761883

Type: Ionized
Formula: C₂₃H₁₉N₂O₄-

SMILES:

O=C(Nc1ccc(cc1)C(=O)[O-])c1ccccc1NC(=O)CCc1ccccc1

InChI:

InChI=1/C23H20N2O4/c26-21(15-10-16-6-2-1-3-7-16)25-20-9-5-4-8-19(20)22(27)24-18-13-11-17(12-14-18)23(28)29/h1-9,11-14H,10,15H2,(H,24,27)(H,25,26)(H,28,29)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.249 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 387.415 g/mol	logS: -5.4981	SlogP: 2.87367	Reactive groups: 0

Topological Properties
Globularity: 0.0470039	Sterimol/B1: 3.55415	Sterimol/B2: 3.87579	Sterimol/B3: 4.34915
Sterimol/B4: 10.7167	Sterimol/L: 16.6759

Surface and Volume Properties
Accessible surface: 688.798	Positive charged surface: 360.331	Negative charged surface: 328.467	Volume: 369.875
Hydrophobic surface: 535.934	Hydrophilic surface: 152.864

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

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Parent related molecule:

MMs01761882
IBS-ZINC01160609