MMsINC Database Search


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

MMsINC code: MMs02164083

Type: Ionized
Formula: C₁₀H₅O₅-

SMILES:

O1c2c(C(=O)C=C1C(=O)[O-])c(O)ccc2

InChI:

InChI=1/C10H6O5/c11-5-2-1-3-7-9(5)6(12)4-8(15-7)10(13)14/h1-4,11H,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.0505 kcal/mol

Physical Properties
Molecular Weight: 205.145 g/mol	logS: -2.67493	SlogP: -0.3989	Reactive groups: 1

Topological Properties
Globularity: 2.25695e-08	Sterimol/B1: 2.09737	Sterimol/B2: 2.09749	Sterimol/B3: 2.91357
Sterimol/B4: 5.88898	Sterimol/L: 11.7067

Surface and Volume Properties
Accessible surface: 357.144	Positive charged surface: 153.766	Negative charged surface: 203.378	Volume: 165.625
Hydrophobic surface: 192.159	Hydrophilic surface: 164.985

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02164082
MAYBRIDGE-ZINC04300832