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MMsINC code: MMs02381163

Type: Ionized
Formula: C₆H₉O₇-

SMILES:

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

InChI:

InChI=1/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h3-5,7,9-11H,1H2,(H,12,13)/p-1/t3-,4-,5+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.1194 kcal/mol

Physical Properties
Molecular Weight: 193.131 g/mol	logS: 0.63198	SlogP: -4.6196	Reactive groups: 1

Topological Properties
Globularity: 0.13245	Sterimol/B1: 2.30473	Sterimol/B2: 3.21983	Sterimol/B3: 3.54687
Sterimol/B4: 4.65776	Sterimol/L: 11.4911

Surface and Volume Properties
Accessible surface: 342.432	Positive charged surface: 182.38	Negative charged surface: 160.052	Volume: 148.75
Hydrophobic surface: 84.5149	Hydrophilic surface: 257.9171

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 2	Basic groups: 0
Chiral centers: 3

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:

MMs02381162
NCID-ZINC03869346