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MMsINC code: MMs02812948

Type: Ionized
Formula: C₆H₆O₆-2

SMILES:

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

InChI:

InChI=1/C6H8O6/c7-3(1-2-4(8)9)5(10)6(11)12/h5,10H,1-2H2,(H,8,9)(H,11,12)/p-2/t5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.0107 kcal/mol

Physical Properties
Molecular Weight: 174.108 g/mol	logS: 0.00423	SlogP: -3.8036	Reactive groups: 1

Topological Properties
Globularity: 0.100089	Sterimol/B1: 2.66803	Sterimol/B2: 3.0431	Sterimol/B3: 3.40638
Sterimol/B4: 3.70248	Sterimol/L: 11.5039

Surface and Volume Properties
Accessible surface: 331.463	Positive charged surface: 142.086	Negative charged surface: 189.378	Volume: 135.875
Hydrophobic surface: 80.137	Hydrophilic surface: 251.326

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

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Parent related molecule:

MMs02812947
PUBCHEM-ZINC01529605