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MMsINC code: MMs02248257

Type: Ionized
Formula: C₁₂H₈O₆-2

SMILES:

O(C(=O)C)c1ccccc1C=C(C(=O)[O-])C(=O)[O-]

InChI:

InChI=1/C12H10O6/c1-7(13)18-10-5-3-2-4-8(10)6-9(11(14)15)12(16)17/h2-6H,1H3,(H,14,15)(H,16,17)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.0307 kcal/mol

Physical Properties
Molecular Weight: 248.19 g/mol	logS: -2.73995	SlogP: -1.5049	Reactive groups: 0

Topological Properties
Globularity: 0.137777	Sterimol/B1: 2.21172	Sterimol/B2: 3.64249	Sterimol/B3: 3.93765
Sterimol/B4: 8.02296	Sterimol/L: 10.6169

Surface and Volume Properties
Accessible surface: 437.984	Positive charged surface: 182.049	Negative charged surface: 255.934	Volume: 214.375
Hydrophobic surface: 239.64	Hydrophilic surface: 198.344

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:

MMs02248256
NCID-ZINC01593857