MMsINC Database Search


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MMsINC code: MMs02336281

Type: Neutral
Formula: C₁₅H₁₉N₃O₆

SMILES:

O(C(=O)C)CC(NC(OCc1ccccc1)=O)C(=O)NCC(=O)N

InChI:

InChI=1/C15H19N3O6/c1-10(19)23-9-12(14(21)17-7-13(16)20)18-15(22)24-8-11-5-3-2-4-6-11/h2-6,12H,7-9H2,1H3,(H2,16,20)(H,17,21)(H,18,22)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.0959 kcal/mol

Physical Properties
Molecular Weight: 337.332 g/mol	logS: -2.47449	SlogP: -0.2876	Reactive groups: 0

Topological Properties
Globularity: 0.0633457	Sterimol/B1: 2.2969	Sterimol/B2: 2.50747	Sterimol/B3: 4.85909
Sterimol/B4: 8.1064	Sterimol/L: 18.6658

Surface and Volume Properties
Accessible surface: 636.628	Positive charged surface: 401.059	Negative charged surface: 235.569	Volume: 304.75
Hydrophobic surface: 380.99	Hydrophilic surface: 255.638

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.