MMsINC Database Search


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

MMsINC code: MMs01809817

Type: Neutral
Formula: C₁₆H₂₃NO₄

SMILES:

O(CC)c1ccc(NC(=O)CCC(CCC)C(O)=O)cc1

InChI:

InChI=1/C16H23NO4/c1-3-5-12(16(19)20)6-11-15(18)17-13-7-9-14(10-8-13)21-4-2/h7-10,12H,3-6,11H2,1-2H3,(H,17,18)(H,19,20)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.9236 kcal/mol

Physical Properties
Molecular Weight: 293.363 g/mol	logS: -3.15822	SlogP: 3.3049	Reactive groups: 0

Topological Properties
Globularity: 0.0218333	Sterimol/B1: 2.65564	Sterimol/B2: 2.88232	Sterimol/B3: 3.50272
Sterimol/B4: 5.95706	Sterimol/L: 20.5513

Surface and Volume Properties
Accessible surface: 586.975	Positive charged surface: 412.149	Negative charged surface: 174.826	Volume: 294.25
Hydrophobic surface: 417.199	Hydrophilic surface: 169.776

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs01809818
IBS-ZINC02229544