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MMsINC code: MMs00844557

Type: Ionized
Formula: C₁₈H₁₇N₂O₄-

SMILES:

O=C(NC(CC)C(=O)[O-])c1ccccc1NC(=O)c1ccccc1

InChI:

InChI=1/C18H18N2O4/c1-2-14(18(23)24)19-17(22)13-10-6-7-11-15(13)20-16(21)12-8-4-3-5-9-12/h3-11,14H,2H2,1H3,(H,19,22)(H,20,21)(H,23,24)/p-1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.9818 kcal/mol

Physical Properties
Molecular Weight: 325.344 g/mol	logS: -4.28627	SlogP: 1.1972	Reactive groups: 0

Topological Properties
Globularity: 0.085706	Sterimol/B1: 2.33016	Sterimol/B2: 2.45585	Sterimol/B3: 4.75101
Sterimol/B4: 9.62222	Sterimol/L: 14.5951

Surface and Volume Properties
Accessible surface: 570.912	Positive charged surface: 305.428	Negative charged surface: 265.485	Volume: 309
Hydrophobic surface: 419.855	Hydrophilic surface: 151.057

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

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Parent related molecule:

MMs00844556
CHEMDIV-ZINC00226475