MMsINC Database Search


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

MMsINC code: MMs02984651

Type: Neutral
Formula: C₁₃H₁₈N₂O₄

SMILES:

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

InChI:

InChI=1/C13H18N2O4/c1-3-19-13(18)11(15-8(2)16)12(17)9-4-6-10(14)7-5-9/h4-7,11-12,17H,3,14H2,1-2H3,(H,15,16)/t11-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.9407 kcal/mol

Physical Properties
Molecular Weight: 266.297 g/mol	logS: -1.79209	SlogP: 0.4655	Reactive groups: 0

Topological Properties
Globularity: 0.059775	Sterimol/B1: 2.87926	Sterimol/B2: 2.9758	Sterimol/B3: 3.12635
Sterimol/B4: 7.58502	Sterimol/L: 15.2295

Surface and Volume Properties
Accessible surface: 498.153	Positive charged surface: 334.387	Negative charged surface: 163.765	Volume: 254
Hydrophobic surface: 319.957	Hydrophilic surface: 178.196

Pharmacophoric Properties
Hydrogen bond donors: 3	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.