MMsINC Database Search


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MMsINC code: MMs00497339

Type: Ionized
Formula: C₁₈H₁₇N₂O₄-

SMILES:

O=C(Nc1ccc(cc1)C(=O)[O-])c1ccccc1NC(=O)C(C)C

InChI:

InChI=1/C18H18N2O4/c1-11(2)16(21)20-15-6-4-3-5-14(15)17(22)19-13-9-7-12(8-10-13)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)=57.536 kcal/mol

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

Topological Properties
Globularity: 0.0412208	Sterimol/B1: 2.55654	Sterimol/B2: 2.66548	Sterimol/B3: 3.6563
Sterimol/B4: 9.54684	Sterimol/L: 16.0333

Surface and Volume Properties
Accessible surface: 579.043	Positive charged surface: 310.001	Negative charged surface: 269.042	Volume: 309
Hydrophobic surface: 399.298	Hydrophilic surface: 179.745

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:

MMs00497338
CHEMBLOCK-ZINC00098467