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PUBCHEM-ZINC00693051

MMsINC code: MMs02729449

Type: Ionized
Formula: C₂₃H₁₉N₂O₄-

SMILES:

O=C(Nc1ccccc1C(=O)[O-])c1cc(NC(=O)CCc2ccccc2)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.3626 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: 0.0271309	Sterimol/B1: 3.6177	Sterimol/B2: 3.69679	Sterimol/B3: 4.70604
Sterimol/B4: 6.369	Sterimol/L: 21.5549

Surface and Volume Properties
Accessible surface: 677.063	Positive charged surface: 357.644	Negative charged surface: 319.418	Volume: 371.125
Hydrophobic surface: 527.017	Hydrophilic surface: 150.046

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:

MMs02729448
PUBCHEM-ZINC00693051