MMsINC Database Search


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

MMsINC code: MMs02428732

Type: Ionized
Formula: C₉H₆O₅-2

SMILES:

O(C)c1cc(cc(c1)C(=O)[O-])C(=O)[O-]

InChI:

InChI=1/C9H8O5/c1-14-7-3-5(8(10)11)2-6(4-7)9(12)13/h2-4H,1H3,(H,10,11)(H,12,13)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.0448 kcal/mol

Physical Properties
Molecular Weight: 194.142 g/mol	logS: -1.89496	SlogP: -1.5778	Reactive groups: 0

Topological Properties
Globularity: 0.0157007	Sterimol/B1: 2.38906	Sterimol/B2: 2.38912	Sterimol/B3: 4.00682
Sterimol/B4: 6.02453	Sterimol/L: 11.3052

Surface and Volume Properties
Accessible surface: 366.919	Positive charged surface: 172.146	Negative charged surface: 194.774	Volume: 165
Hydrophobic surface: 177.239	Hydrophilic surface: 189.68

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

MMs02428731
NCID-ZINC05018347