MMsINC Database Search


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MMsINC code: MMs02381134

Type: Ionized
Formula: C₆H₉O₇-

SMILES:

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

InChI:

InChI=1/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-4,7-10H,1H2,(H,12,13)/p-1/t2-,3+,4+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.9574 kcal/mol

Physical Properties
Molecular Weight: 193.131 g/mol	logS: 0.63198	SlogP: -4.6196	Reactive groups: 0

Topological Properties
Globularity: 0.100064	Sterimol/B1: 2.49843	Sterimol/B2: 3.09766	Sterimol/B3: 3.43997
Sterimol/B4: 4.391	Sterimol/L: 11.7445

Surface and Volume Properties
Accessible surface: 344.175	Positive charged surface: 195.302	Negative charged surface: 148.873	Volume: 148.875
Hydrophobic surface: 85.219	Hydrophilic surface: 258.956

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:

MMs02381133
NCID-ZINC03869229