MMsINC Database Search


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

MMsINC code: MMs00011713

Type: Neutral
Formula: C₁₆H₂₂N₂O₅

SMILES:

O(C(=O)C(NC(=O)c1ccc(N)cc1)CCC(OCC)=O)CC

InChI:

InChI=1/C16H22N2O5/c1-3-22-14(19)10-9-13(16(21)23-4-2)18-15(20)11-5-7-12(17)8-6-11/h5-8,13H,3-4,9-10,17H2,1-2H3,(H,18,20)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.255 kcal/mol

Physical Properties
Molecular Weight: 322.361 g/mol	logS: -2.80634	SlogP: 1.2736	Reactive groups: 1

Topological Properties
Globularity: 0.0670065	Sterimol/B1: 2.09415	Sterimol/B2: 3.22322	Sterimol/B3: 3.79332
Sterimol/B4: 12.9599	Sterimol/L: 15.7072

Surface and Volume Properties
Accessible surface: 634.192	Positive charged surface: 427.436	Negative charged surface: 206.756	Volume: 311.375
Hydrophobic surface: 422.785	Hydrophilic surface: 211.407

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.