MMsINC Database Search


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

MMsINC code: MMs00118576

Type: Neutral
Formula: C₁₃H₁₅NO₄

SMILES:

O(C)c1ccc(N2CC(CC2=O)C(OC)=O)cc1

InChI:

InChI=1/C13H15NO4/c1-17-11-5-3-10(4-6-11)14-8-9(7-12(14)15)13(16)18-2/h3-6,9H,7-8H2,1-2H3/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.4764 kcal/mol

Physical Properties
Molecular Weight: 249.266 g/mol	logS: -1.72677	SlogP: 1.2211	Reactive groups: 0

Topological Properties
Globularity: 0.0235124	Sterimol/B1: 2.72457	Sterimol/B2: 3.49036	Sterimol/B3: 4.23947
Sterimol/B4: 4.26244	Sterimol/L: 17.0967

Surface and Volume Properties
Accessible surface: 476.277	Positive charged surface: 342.625	Negative charged surface: 133.652	Volume: 233
Hydrophobic surface: 391.391	Hydrophilic surface: 84.886

Pharmacophoric Properties
Hydrogen bond donors: 0	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.