MMsINC Database Search


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

MMsINC code: MMs00020815

Type: Ionized
Formula: C₁₃H₉O₄-

SMILES:

O(C(=O)C)c1cc2c(cc(cc2)C(=O)[O-])cc1

InChI:

InChI=1/C13H10O4/c1-8(14)17-12-5-4-9-6-11(13(15)16)3-2-10(9)7-12/h2-7H,1H3,(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.5447 kcal/mol

Physical Properties
Molecular Weight: 229.211 g/mol	logS: -3.84613	SlogP: 1.1286	Reactive groups: 0

Topological Properties
Globularity: 0.0158815	Sterimol/B1: 2.48805	Sterimol/B2: 3.14605	Sterimol/B3: 3.87532
Sterimol/B4: 4.56663	Sterimol/L: 14.9889

Surface and Volume Properties
Accessible surface: 436.128	Positive charged surface: 198.907	Negative charged surface: 226.601	Volume: 209.25
Hydrophobic surface: 299.777	Hydrophilic surface: 136.351

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs00020814
ALFAAESAR-ZINC00361829