MMsINC Database Search


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

MMsINC code: MMs01787918

Type: Ionized
Formula: C₁₇H₂₄NO₄+

SMILES:

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

InChI:

InChI=1/C17H23NO4/c1-18-12-7-13(9-15(18)16(20)8-12)22-17(21)14(10-19)11-5-3-2-4-6-11/h2-6,12-16,19-20H,7-10H2,1H3/p+1/t12-,13+,14-,15+,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.9853 kcal/mol

Physical Properties
Molecular Weight: 306.382 g/mol	logS: -2.07405	SlogP: -0.5154	Reactive groups: 0

Topological Properties
Globularity: 0.116478	Sterimol/B1: 2.54035	Sterimol/B2: 4.14195	Sterimol/B3: 4.65265
Sterimol/B4: 5.60105	Sterimol/L: 15.8683

Surface and Volume Properties
Accessible surface: 550.82	Positive charged surface: 398.845	Negative charged surface: 151.975	Volume: 304.625
Hydrophobic surface: 422.061	Hydrophilic surface: 128.759

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:

Parent related molecule:

MMs01787917
IBS-ZINC02112569