MMsINC Database Search


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

MMsINC code: MMs01468526

Type: Neutral
Formula: C₁₇H₂₃NO₅

SMILES:

O1CCCC1CNC(=O)COC(=O)c1ccc(OC(C)C)cc1

InChI:

InChI=1/C17H23NO5/c1-12(2)23-14-7-5-13(6-8-14)17(20)22-11-16(19)18-10-15-4-3-9-21-15/h5-8,12,15H,3-4,9-11H2,1-2H3,(H,18,19)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.7927 kcal/mol

Physical Properties
Molecular Weight: 321.373 g/mol	logS: -3.339	SlogP: 1.9258	Reactive groups: 0

Topological Properties
Globularity: 0.0175989	Sterimol/B1: 2.16751	Sterimol/B2: 3.69131	Sterimol/B3: 4.34453
Sterimol/B4: 4.50237	Sterimol/L: 21.5429

Surface and Volume Properties
Accessible surface: 622.837	Positive charged surface: 439.132	Negative charged surface: 183.705	Volume: 312.875
Hydrophobic surface: 477.199	Hydrophilic surface: 145.638

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.