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MMsINC code: MMs00473371

Type: Ionized
Formula: C₁₈H₁₅N₂O₄-

SMILES:

O=C1N(Cc2c1c(ccc2)C(=O)NC(C(=O)[O-])C)c1ccccc1

InChI:

InChI=1/C18H16N2O4/c1-11(18(23)24)19-16(21)14-9-5-6-12-10-20(17(22)15(12)14)13-7-3-2-4-8-13/h2-9,11H,10H2,1H3,(H,19,21)(H,23,24)/p-1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.6668 kcal/mol

Physical Properties
Molecular Weight: 323.328 g/mol	logS: -4.10091	SlogP: 0.9816	Reactive groups: 0

Topological Properties
Globularity: 0.0388524	Sterimol/B1: 2.42803	Sterimol/B2: 3.83804	Sterimol/B3: 5.07032
Sterimol/B4: 7.1106	Sterimol/L: 16.0369

Surface and Volume Properties
Accessible surface: 553.615	Positive charged surface: 296.923	Negative charged surface: 256.692	Volume: 297.125
Hydrophobic surface: 391.188	Hydrophilic surface: 162.427

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00473370
AURORAFEINCHEMIE-ZINC05269351