MMsINC Database Search


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

MMsINC code: MMs00540989

Type: Neutral
Formula: C₁₆H₂₀N₂O₄

SMILES:

O(C(C)C)c1ccc(cc1)CC1C(=O)N(C)C(=O)N(C)C1=O

InChI:

InChI=1/C16H20N2O4/c1-10(2)22-12-7-5-11(6-8-12)9-13-14(19)17(3)16(21)18(4)15(13)20/h5-8,10,13H,9H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.5271 kcal/mol

Physical Properties
Molecular Weight: 304.346 g/mol	logS: -2.60646	SlogP: 1.68287	Reactive groups: 0

Topological Properties
Globularity: 0.043735	Sterimol/B1: 3.01513	Sterimol/B2: 3.32857	Sterimol/B3: 3.36713
Sterimol/B4: 5.8649	Sterimol/L: 16.1984

Surface and Volume Properties
Accessible surface: 547.847	Positive charged surface: 390.697	Negative charged surface: 157.15	Volume: 291
Hydrophobic surface: 418.389	Hydrophilic surface: 129.458

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.