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MMsINC code: MMs00495659

Type: Ionized
Formula: C₁₈H₁₇N₂O₄-

SMILES:

O=C(Nc1ccc(cc1)C(=O)[O-])c1cc(NC(=O)C(C)C)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.6669 kcal/mol

Physical Properties
Molecular Weight: 325.344 g/mol	logS: -4.19771	SlogP: 1.8969	Reactive groups: 0

Topological Properties
Globularity: 0.0329515	Sterimol/B1: 2.27579	Sterimol/B2: 4.06489	Sterimol/B3: 4.38403
Sterimol/B4: 6.11676	Sterimol/L: 18.9512

Surface and Volume Properties
Accessible surface: 594.49	Positive charged surface: 318.336	Negative charged surface: 276.154	Volume: 309.5
Hydrophobic surface: 391.96	Hydrophilic surface: 202.53

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:

MMs00495658
CHEMBLOCK-ZINC00087851