MMsINC Database Search


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

MMsINC code: MMs01821052

Type: Ionized
Formula: C₁₀H₇O₄-

SMILES:

O=C(CC(=O)C(=O)[O-])c1ccccc1

InChI:

InChI=1/C10H8O4/c11-8(6-9(12)10(13)14)7-4-2-1-3-5-7/h1-5H,6H2,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.9894 kcal/mol

Physical Properties
Molecular Weight: 191.162 g/mol	logS: -2.15935	SlogP: -0.4216	Reactive groups: 0

Topological Properties
Globularity: 0.0244426	Sterimol/B1: 2.59317	Sterimol/B2: 2.83974	Sterimol/B3: 3.51873
Sterimol/B4: 4.24713	Sterimol/L: 13.2056

Surface and Volume Properties
Accessible surface: 373.935	Positive charged surface: 162.81	Negative charged surface: 211.124	Volume: 170.625
Hydrophobic surface: 209.144	Hydrophilic surface: 164.791

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:

MMs01821047
IBS-ZINC02273625