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MMsINC code: MMs02824506

Type: Ionized
Formula: C₆H₅O₇-3

SMILES:

OCC(CC(=O)[O-])(C(=O)[O-])C(=O)[O-]

InChI:

InChI=1/C6H8O7/c7-2-6(4(10)11,5(12)13)1-3(8)9/h7H,1-2H2,(H,8,9)(H,10,11)(H,12,13)/p-3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.2071 kcal/mol

Physical Properties
Molecular Weight: 189.099 g/mol	logS: 0.33017	SlogP: -5.3951	Reactive groups: 0

Topological Properties
Globularity: 0.484881	Sterimol/B1: 3.1296	Sterimol/B2: 3.33445	Sterimol/B3: 4.60961
Sterimol/B4: 4.65105	Sterimol/L: 9.22216

Surface and Volume Properties
Accessible surface: 311.541	Positive charged surface: 105.402	Negative charged surface: 206.139	Volume: 137.5
Hydrophobic surface: 58.3659	Hydrophilic surface: 253.1751

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 6	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:

MMs02824505
PUBCHEM-ZINC01847223