MMsINC Database Search


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MMsINC code: MMs00116364

Type: Neutral
Formula: C₁₅H₁₆N₂O₅

SMILES:

O=C1N(CCC(O)=O)C(=O)c2c1cc(NC(=O)C(C)C)cc2

InChI:

InChI=1/C15H16N2O5/c1-8(2)13(20)16-9-3-4-10-11(7-9)15(22)17(14(10)21)6-5-12(18)19/h3-4,7-8H,5-6H2,1-2H3,(H,16,20)(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.7866 kcal/mol

Physical Properties
Molecular Weight: 304.302 g/mol	logS: -2.42548	SlogP: 1.3518	Reactive groups: 0

Topological Properties
Globularity: 0.0328285	Sterimol/B1: 2.5559	Sterimol/B2: 3.66037	Sterimol/B3: 4.49251
Sterimol/B4: 4.88686	Sterimol/L: 17.4345

Surface and Volume Properties
Accessible surface: 544.26	Positive charged surface: 330.821	Negative charged surface: 213.439	Volume: 272.75
Hydrophobic surface: 294.666	Hydrophilic surface: 249.594

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	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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Ions/Tautomers related molecules

MMs00116365
ASINEX-ZINC00312362