MMsINC Database Search


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

MMsINC code: MMs00713518

Type: Neutral
Formula: C₁₅H₂₁NO₄

SMILES:

Oc1ccc(cc1)CC(NC(=O)C(C)(C)C)C(OC)=O

InChI:

InChI=1/C15H21NO4/c1-15(2,3)14(19)16-12(13(18)20-4)9-10-5-7-11(17)8-6-10/h5-8,12,17H,9H2,1-4H3,(H,16,19)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.1008 kcal/mol

Physical Properties
Molecular Weight: 279.336 g/mol	logS: -2.25137	SlogP: 1.63857	Reactive groups: 0

Topological Properties
Globularity: 0.152578	Sterimol/B1: 2.34254	Sterimol/B2: 2.50742	Sterimol/B3: 4.71541
Sterimol/B4: 9.84412	Sterimol/L: 12.6386

Surface and Volume Properties
Accessible surface: 521.451	Positive charged surface: 355.334	Negative charged surface: 166.117	Volume: 278
Hydrophobic surface: 372.094	Hydrophilic surface: 149.357

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.