MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01257908

Type: Neutral
Formula: C₁₆H₂₂N₂O₄

SMILES:

O(C(C(=O)N)C)C(=O)C(NC(=O)c1ccccc1C)C(C)C

InChI:

InChI=1/C16H22N2O4/c1-9(2)13(16(21)22-11(4)14(17)19)18-15(20)12-8-6-5-7-10(12)3/h5-9,11,13H,1-4H3,(H2,17,19)(H,18,20)/t11-,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.5939 kcal/mol

Physical Properties
Molecular Weight: 306.362 g/mol	logS: -3.74962	SlogP: 1.16642	Reactive groups: 0

Topological Properties
Globularity: 0.0705973	Sterimol/B1: 2.55729	Sterimol/B2: 3.40339	Sterimol/B3: 4.52105
Sterimol/B4: 6.35276	Sterimol/L: 16.2529

Surface and Volume Properties
Accessible surface: 553.013	Positive charged surface: 342.174	Negative charged surface: 210.839	Volume: 298.75
Hydrophobic surface: 356.008	Hydrophilic surface: 197.005

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.