MMsINC Database Search


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MMsINC code: MMs03420106

Type: Ionized
Formula: C₆H₉O₆-

SMILES:

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

InChI:

InChI=1/C6H10O6/c1-2-12-6(11)4(8)3(7)5(9)10/h3-4,7-8H,2H2,1H3,(H,9,10)/p-1/t3-,4+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.1404 kcal/mol

Physical Properties
Molecular Weight: 177.132 g/mol	logS: -0.17713	SlogP: -2.9788	Reactive groups: 0

Topological Properties
Globularity: 0.0818078	Sterimol/B1: 2.56731	Sterimol/B2: 3.00422	Sterimol/B3: 3.37236
Sterimol/B4: 4.27417	Sterimol/L: 11.5958

Surface and Volume Properties
Accessible surface: 348.009	Positive charged surface: 200.758	Negative charged surface: 147.251	Volume: 144.25
Hydrophobic surface: 141.579	Hydrophilic surface: 206.43

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

MMs03420105
PUBCHEM-ZINC05856794