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MMsINC code: MMs02218768

Type: Ionized
Formula: C₄H₂O₆-2

SMILES:

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

InChI:

InChI=1/C4H4O6/c5-1(3(7)8)2(6)4(9)10/h1,5H,(H,7,8)(H,9,10)/p-2/t1-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.4351 kcal/mol

Physical Properties
Molecular Weight: 146.054 g/mol	logS: -0.23193	SlogP: -4.5838	Reactive groups: 0

Topological Properties
Globularity: 0.224326	Sterimol/B1: 2.47612	Sterimol/B2: 3.17544	Sterimol/B3: 3.29587
Sterimol/B4: 3.94203	Sterimol/L: 8.90174

Surface and Volume Properties
Accessible surface: 270.155	Positive charged surface: 80.7926	Negative charged surface: 189.363	Volume: 100.25
Hydrophobic surface: 19.7619	Hydrophilic surface: 250.3931

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 4	Basic groups: 0
Chiral centers: 1

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:

MMs02218767
NCID-ZINC01529657