MMsINC Database Search


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

MMsINC code: MMs00836660

Type: Ionized
Formula: C₁₀H₉O₅-

SMILES:

O(C(=O)C)c1ccc(cc1OC)C(=O)[O-]

InChI:

InChI=1/C10H10O5/c1-6(11)15-8-4-3-7(10(12)13)5-9(8)14-2/h3-5H,1-2H3,(H,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.2246 kcal/mol

Physical Properties
Molecular Weight: 209.177 g/mol	logS: -2.01863	SlogP: -0.016	Reactive groups: 0

Topological Properties
Globularity: 0.0461185	Sterimol/B1: 2.57498	Sterimol/B2: 3.30906	Sterimol/B3: 3.76774
Sterimol/B4: 5.7473	Sterimol/L: 12.3362

Surface and Volume Properties
Accessible surface: 408.492	Positive charged surface: 230.668	Negative charged surface: 177.824	Volume: 186.625
Hydrophobic surface: 272.328	Hydrophilic surface: 136.164

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

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:

MMs00836659
CHEMDIV-ZINC00185066