MMsINC Database Search


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

MMsINC code: MMs01733809

Type: Ionized
Formula: C₁₃H₁₄O₅-2

SMILES:

O(C(C)C)c1ccc(cc1)C(CC(=O)[O-])C(=O)[O-]

InChI:

InChI=1/C13H16O5/c1-8(2)18-10-5-3-9(4-6-10)11(13(16)17)7-12(14)15/h3-6,8,11H,7H2,1-2H3,(H,14,15)(H,16,17)/p-2/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.7792 kcal/mol

Physical Properties
Molecular Weight: 250.25 g/mol	logS: -2.39377	SlogP: -0.5527	Reactive groups: 0

Topological Properties
Globularity: 0.0802471	Sterimol/B1: 3.14174	Sterimol/B2: 3.45867	Sterimol/B3: 3.7263
Sterimol/B4: 4.4068	Sterimol/L: 14.6298

Surface and Volume Properties
Accessible surface: 479.403	Positive charged surface: 249.479	Negative charged surface: 229.924	Volume: 234
Hydrophobic surface: 271.512	Hydrophilic surface: 207.891

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 4	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:

MMs01733808
IBS-ZINC00255486