MMsINC Database Search


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

MMsINC code: MMs01616823

Type: Ionized
Formula: C₁₈H₂₅N₂O₅+

SMILES:

O(C(=O)c1ccc(cc1NC(=O)C[NH+]1CCC(CC1)C)C(OC)=O)C

InChI:

InChI=1/C18H24N2O5/c1-12-6-8-20(9-7-12)11-16(21)19-15-10-13(17(22)24-2)4-5-14(15)18(23)25-3/h4-5,10,12H,6-9,11H2,1-3H3,(H,19,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.5907 kcal/mol

Physical Properties
Molecular Weight: 349.407 g/mol	logS: -3.4933	SlogP: 0.5131	Reactive groups: 0

Topological Properties
Globularity: 0.0381733	Sterimol/B1: 3.16145	Sterimol/B2: 3.97699	Sterimol/B3: 5.15926
Sterimol/B4: 8.30964	Sterimol/L: 17.2899

Surface and Volume Properties
Accessible surface: 641.429	Positive charged surface: 503.685	Negative charged surface: 137.744	Volume: 340
Hydrophobic surface: 502.908	Hydrophilic surface: 138.521

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 0

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:

MMs01616822
ENAMINE-ZINC05485608