MMsINC Database Search


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

MMsINC code: MMs00366231

Type: Neutral
Formula: C₁₇H₂₄N₂O₅

SMILES:

O(C(C)(C)C)C(=O)NC(Cc1ccccc1)C(=O)NCC(OC)=O

InChI:

InChI=1/C17H24N2O5/c1-17(2,3)24-16(22)19-13(10-12-8-6-5-7-9-12)15(21)18-11-14(20)23-4/h5-9,13H,10-11H2,1-4H3,(H,18,21)(H,19,22)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.4446 kcal/mol

Physical Properties
Molecular Weight: 336.388 g/mol	logS: -3.23167	SlogP: 1.41157	Reactive groups: 1

Topological Properties
Globularity: 0.0622592	Sterimol/B1: 3.57076	Sterimol/B2: 3.7317	Sterimol/B3: 4.9066
Sterimol/B4: 5.56583	Sterimol/L: 17.8488

Surface and Volume Properties
Accessible surface: 592.943	Positive charged surface: 414.32	Negative charged surface: 178.623	Volume: 325.125
Hydrophobic surface: 426.297	Hydrophilic surface: 166.646

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.