MMsINC Database Search


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

MMsINC code: MMs00004002

Type: Ionized
Formula: C₉H₃O₆-3

SMILES:

O=C([O-])c1cc(ccc1C(=O)[O-])C(=O)[O-]

InChI:

InChI=1/C9H6O6/c10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15/h1-3H,(H,10,11)(H,12,13)(H,14,15)/p-3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.6841 kcal/mol

Physical Properties
Molecular Weight: 207.117 g/mol	logS: -2.07443	SlogP: -3.2229	Reactive groups: 0

Topological Properties
Globularity: 0.0373709	Sterimol/B1: 2.81291	Sterimol/B2: 2.82695	Sterimol/B3: 2.91007
Sterimol/B4: 6.00153	Sterimol/L: 10.8412

Surface and Volume Properties
Accessible surface: 348.954	Positive charged surface: 90.0075	Negative charged surface: 258.947	Volume: 159.875
Hydrophobic surface: 101.51	Hydrophilic surface: 247.444

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 6	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:

MMs00004001
ACROSORGANICS-ZINC00105301