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MMsINC code: MMs02321246

Type: Ionized
Formula: C₈H₆O₅-2

SMILES:

o1c(CC(=O)[O-])c(cc1C)C(=O)[O-]

InChI:

InChI=1/C8H8O5/c1-4-2-5(8(11)12)6(13-4)3-7(9)10/h2H,3H2,1H3,(H,9,10)(H,11,12)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.6914 kcal/mol

Physical Properties
Molecular Weight: 182.131 g/mol	logS: -1.97101	SlogP: -1.75611	Reactive groups: 0

Topological Properties
Globularity: 0.0699585	Sterimol/B1: 2.88622	Sterimol/B2: 3.01595	Sterimol/B3: 3.30389
Sterimol/B4: 6.50837	Sterimol/L: 9.29606

Surface and Volume Properties
Accessible surface: 358.581	Positive charged surface: 151.115	Negative charged surface: 207.466	Volume: 150.125
Hydrophobic surface: 173.002	Hydrophilic surface: 185.579

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

MMs02321245
NCID-ZINC01688623