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MMsINC code: MMs00482584

Type: Ionized
Formula: C₁₈H₁₇N₂O₄-

SMILES:

O=C(NCC(=O)NC(Cc1ccccc1)C(=O)[O-])c1ccccc1

InChI:

InChI=1/C18H18N2O4/c21-16(12-19-17(22)14-9-5-2-6-10-14)20-15(18(23)24)11-13-7-3-1-4-8-13/h1-10,15H,11-12H2,(H,19,22)(H,20,21)(H,23,24)/p-1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.6817 kcal/mol

Physical Properties
Molecular Weight: 325.344 g/mol	logS: -3.78924	SlogP: -0.10623	Reactive groups: 0

Topological Properties
Globularity: 0.112056	Sterimol/B1: 2.42421	Sterimol/B2: 3.53923	Sterimol/B3: 4.59093
Sterimol/B4: 8.71489	Sterimol/L: 15.6355

Surface and Volume Properties
Accessible surface: 587.623	Positive charged surface: 321.775	Negative charged surface: 265.848	Volume: 309.5
Hydrophobic surface: 425.082	Hydrophilic surface: 162.541

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

search links for this molecule:

Parent related molecule:

MMs00482583
BACHEM-ZINC01730671