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MMsINC code: MMs02522435

Type: Neutral
Formula: C₁₅H₁₆N₂O₅

SMILES:

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

InChI:

InChI=1/C15H16N2O5/c1-2-3-12(18)16-9-4-5-10-11(8-9)15(22)17(14(10)21)7-6-13(19)20/h4-5,8H,2-3,6-7H2,1H3,(H,16,18)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.2687 kcal/mol

Physical Properties
Molecular Weight: 304.302 g/mol	logS: -2.73893	SlogP: 1.4959	Reactive groups: 0

Topological Properties
Globularity: 0.0271789	Sterimol/B1: 2.51265	Sterimol/B2: 2.94146	Sterimol/B3: 3.18267
Sterimol/B4: 6.84446	Sterimol/L: 17.8119

Surface and Volume Properties
Accessible surface: 553.34	Positive charged surface: 347.012	Negative charged surface: 206.327	Volume: 273.25
Hydrophobic surface: 306.841	Hydrophilic surface: 246.499

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

MMs02522436
NIH-ZINC01010682