MMsINC Database Search


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

MMsINC code: MMs02139178

Type: Ionized
Formula: C₁₃H₁₇N₂O₃-

SMILES:

O1C(CN(CC1C)c1ccc(N)cc1C(=O)[O-])C

InChI:

InChI=1/C13H18N2O3/c1-8-6-15(7-9(2)18-8)12-4-3-10(14)5-11(12)13(16)17/h3-5,8-9H,6-7,14H2,1-2H3,(H,16,17)/p-1/t8-,9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.4345 kcal/mol

Physical Properties
Molecular Weight: 249.29 g/mol	logS: -2.20892	SlogP: 0.2459	Reactive groups: 0

Topological Properties
Globularity: 0.109445	Sterimol/B1: 2.30755	Sterimol/B2: 3.22711	Sterimol/B3: 4.21799
Sterimol/B4: 7.25503	Sterimol/L: 12.8528

Surface and Volume Properties
Accessible surface: 463.936	Positive charged surface: 302.122	Negative charged surface: 161.815	Volume: 240.875
Hydrophobic surface: 279.729	Hydrophilic surface: 184.207

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:

MMs02139177
MAYBRIDGE-ZINC00139744