MMsINC Database Search


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MMsINC code: MMs03854333

Type: Ionized
Formula: C₆H₉O₆-

SMILES:

O1C(O)C(O)C(O)CC1C(=O)[O-]

InChI:

InChI=1/C6H10O6/c7-2-1-3(5(9)10)12-6(11)4(2)8/h2-4,6-8,11H,1H2,(H,9,10)/p-1/t2-,3-,4-,6+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.7728 kcal/mol

Physical Properties
Molecular Weight: 177.132 g/mol	logS: 0.38681	SlogP: -3.4346	Reactive groups: 0

Topological Properties
Globularity: 0.245088	Sterimol/B1: 2.95912	Sterimol/B2: 3.00441	Sterimol/B3: 3.2058
Sterimol/B4: 5.58084	Sterimol/L: 9.21414

Surface and Volume Properties
Accessible surface: 324.046	Positive charged surface: 189.603	Negative charged surface: 134.443	Volume: 138.875
Hydrophobic surface: 99.931	Hydrophilic surface: 224.115

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 2	Basic groups: 0
Chiral centers: 4

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:

MMs03854332
PUBCHEM-ZINC06761044