MMsINC Database Search


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

MMsINC code: MMs02147516

Type: Neutral
Formula: C₁₇H₂₃NO₅

SMILES:

O(C(C)(C)C)C1CC(N(C1)C(OCc1ccccc1)=O)C(O)=O

InChI:

InChI=1/C17H23NO5/c1-17(2,3)23-13-9-14(15(19)20)18(10-13)16(21)22-11-12-7-5-4-6-8-12/h4-8,13-14H,9-11H2,1-3H3,(H,19,20)/t13-,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.0916 kcal/mol

Physical Properties
Molecular Weight: 321.373 g/mol	logS: -2.97256	SlogP: 2.9322	Reactive groups: 0

Topological Properties
Globularity: 0.104566	Sterimol/B1: 2.80729	Sterimol/B2: 3.19088	Sterimol/B3: 4.40494
Sterimol/B4: 9.03751	Sterimol/L: 14.4995

Surface and Volume Properties
Accessible surface: 592.732	Positive charged surface: 377.971	Negative charged surface: 214.762	Volume: 311.375
Hydrophobic surface: 417.239	Hydrophilic surface: 175.493

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs02147517
MAYBRIDGE-ZINC00399120