MMsINC Database Search


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

MMsINC code: MMs00304114

Type: Neutral
Formula: C₁₈H₂₄N₂O₅

SMILES:

O1C(=O)C(CC1CCCCCC)CC(=O)Nc1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C18H24N2O5/c1-2-3-4-5-6-16-11-13(18(22)25-16)12-17(21)19-14-7-9-15(10-8-14)20(23)24/h7-10,13,16H,2-6,11-12H2,1H3,(H,19,21)/t13-,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.6379 kcal/mol

Physical Properties
Molecular Weight: 348.399 g/mol	logS: -5.36424	SlogP: 3.8255	Reactive groups: 0

Topological Properties
Globularity: 0.0261143	Sterimol/B1: 2.89064	Sterimol/B2: 3.5523	Sterimol/B3: 3.76614
Sterimol/B4: 5.80207	Sterimol/L: 22.5575

Surface and Volume Properties
Accessible surface: 640.949	Positive charged surface: 405.653	Negative charged surface: 235.297	Volume: 334.75
Hydrophobic surface: 452.285	Hydrophilic surface: 188.664

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.