MMsINC Database Search


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MMsINC code: MMs03416718

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)=43.263 kcal/mol

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

Topological Properties
Globularity: 0.148424	Sterimol/B1: 2.71926	Sterimol/B2: 2.99121	Sterimol/B3: 3.00198
Sterimol/B4: 5.60686	Sterimol/L: 9.8867

Surface and Volume Properties
Accessible surface: 327.865	Positive charged surface: 191.509	Negative charged surface: 136.356	Volume: 141.125
Hydrophobic surface: 96.5512	Hydrophilic surface: 231.3138

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:

MMs03416717
PUBCHEM-ZINC05850963