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PUBCHEM-ZINC05748371

MMsINC code: MMs03369586

Type: Ionized
Formula: C₂₃H₁₉N₂O₄-

SMILES:

O=C(Nc1cc(ccc1NC(=O)c1ccccc1C)C(=O)[O-])c1ccccc1C

InChI:

InChI=1/C23H20N2O4/c1-14-7-3-5-9-17(14)21(26)24-19-12-11-16(23(28)29)13-20(19)25-22(27)18-10-6-4-8-15(18)2/h3-13H,1-2H3,(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)=102.12 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 387.415 g/mol	logS: -6.50255	SlogP: 3.17154	Reactive groups: 0

Topological Properties
Globularity: 0.120794	Sterimol/B1: 2.16448	Sterimol/B2: 6.48817	Sterimol/B3: 7.01311
Sterimol/B4: 8.17296	Sterimol/L: 14.2469

Surface and Volume Properties
Accessible surface: 662.936	Positive charged surface: 336.725	Negative charged surface: 326.211	Volume: 370.5
Hydrophobic surface: 521.695	Hydrophilic surface: 141.241

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:

MMs03369585
PUBCHEM-ZINC05748371