MMsINC Database Search


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

MMsINC code: MMs00285315

Type: Ionized
Formula: C₁₃H₁₆NO₅-

SMILES:

O(CCC)c1ccccc1C(=O)NC(C(=O)[O-])CO

InChI:

InChI=1/C13H17NO5/c1-2-7-19-11-6-4-3-5-9(11)12(16)14-10(8-15)13(17)18/h3-6,10,15H,2,7-8H2,1H3,(H,14,16)(H,17,18)/p-1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.9867 kcal/mol

Physical Properties
Molecular Weight: 266.273 g/mol	logS: -2.16412	SlogP: -0.684	Reactive groups: 0

Topological Properties
Globularity: 0.0759045	Sterimol/B1: 2.5501	Sterimol/B2: 3.26292	Sterimol/B3: 4.31941
Sterimol/B4: 7.97252	Sterimol/L: 13.7029

Surface and Volume Properties
Accessible surface: 513.807	Positive charged surface: 319.262	Negative charged surface: 194.545	Volume: 249.5
Hydrophobic surface: 330.721	Hydrophilic surface: 183.086

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

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:

MMs00285314
ASINEX-ZINC03068343