MMsINC Database Search


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

MMsINC code: MMs03140586

Type: Neutral
Formula: C₁₈H₂₆NO₄+

SMILES:

O(C(=O)C(CO)c1ccccc1)C1CC2[N+](C(CC2O)C1)(C)C

InChI:

InChI=1/C18H26NO4/c1-19(2)13-8-14(10-16(19)17(21)9-13)23-18(22)15(11-20)12-6-4-3-5-7-12/h3-7,13-17,20-21H,8-11H2,1-2H3/q+1/t13-,14+,15-,16+,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.356 kcal/mol

Physical Properties
Molecular Weight: 320.409 g/mol	logS: -1.96806	SlogP: 1.0463	Reactive groups: 0

Topological Properties
Globularity: 0.117187	Sterimol/B1: 2.87933	Sterimol/B2: 3.10882	Sterimol/B3: 4.92299
Sterimol/B4: 5.7295	Sterimol/L: 15.5671

Surface and Volume Properties
Accessible surface: 560.048	Positive charged surface: 426.475	Negative charged surface: 133.573	Volume: 313.5
Hydrophobic surface: 421.863	Hydrophilic surface: 138.185

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 5

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.