MMsINC Database Search


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

MMsINC code: MMs00258340

Type: Ionized
Formula: C₁₆H₂₂NO₃-

SMILES:

O=C(Nc1ccc(cc1)C)CC(C(CCC)C(=O)[O-])C

InChI:

InChI=1/C16H23NO3/c1-4-5-14(16(19)20)12(3)10-15(18)17-13-8-6-11(2)7-9-13/h6-9,12,14H,4-5,10H2,1-3H3,(H,17,18)(H,19,20)/p-1/t12-,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.0667 kcal/mol

Physical Properties
Molecular Weight: 276.356 g/mol	logS: -4.03022	SlogP: 2.12592	Reactive groups: 0

Topological Properties
Globularity: 0.0369946	Sterimol/B1: 2.24647	Sterimol/B2: 3.0643	Sterimol/B3: 4.24862
Sterimol/B4: 6.50202	Sterimol/L: 17.2214

Surface and Volume Properties
Accessible surface: 554.852	Positive charged surface: 337.233	Negative charged surface: 217.619	Volume: 287.875
Hydrophobic surface: 405.655	Hydrophilic surface: 149.197

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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:

Parent related molecule:

MMs00258339
ASINEX-ZINC01813052