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MMsINC code: MMs03855403

Type: Ionized
Formula: C₆H₈O₅-2

SMILES:

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

InChI:

InChI=1/C6H10O5/c1-6(2,5(10)11)3(7)4(8)9/h3,7H,1-2H3,(H,8,9)(H,10,11)/p-2/t3-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.6659 kcal/mol

Physical Properties
Molecular Weight: 160.125 g/mol	logS: -0.18604	SlogP: -3.1267	Reactive groups: 0

Topological Properties
Globularity: 0.50796	Sterimol/B1: 2.23835	Sterimol/B2: 2.50695	Sterimol/B3: 4.74754
Sterimol/B4: 5.15136	Sterimol/L: 8.8504

Surface and Volume Properties
Accessible surface: 306.931	Positive charged surface: 143.864	Negative charged surface: 163.067	Volume: 134.125
Hydrophobic surface: 99.564	Hydrophilic surface: 207.367

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs03855402
PUBCHEM-ZINC06762072