MMsINC Database Search


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

MMsINC code: MMs03246523

Type: Neutral
Formula: C₁₂H₁₅NO₄

SMILES:

O(C(=O)CC(NC(OC)=O)c1ccccc1)C

InChI:

InChI=1/C12H15NO4/c1-16-11(14)8-10(13-12(15)17-2)9-6-4-3-5-7-9/h3-7,10H,8H2,1-2H3,(H,13,15)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.9959 kcal/mol

Physical Properties
Molecular Weight: 237.255 g/mol	logS: -1.89792	SlogP: 1.7423	Reactive groups: 1

Topological Properties
Globularity: 0.115429	Sterimol/B1: 2.25166	Sterimol/B2: 2.94352	Sterimol/B3: 3.78153
Sterimol/B4: 8.68607	Sterimol/L: 12.7634

Surface and Volume Properties
Accessible surface: 471.921	Positive charged surface: 339.099	Negative charged surface: 132.822	Volume: 228.375
Hydrophobic surface: 389.439	Hydrophilic surface: 82.482

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.