MMsINC Database Search


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MMsINC code: MMs02813650

Type: Ionized
Formula: C₆H₉O₆-

SMILES:

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

InChI:

InChI=1/C6H10O6/c7-2-5(10)3(8)1-4(9)6(11)12/h3,5,7-8,10H,1-2H2,(H,11,12)/p-1/t3-,5+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.5437 kcal/mol

Physical Properties
Molecular Weight: 177.132 g/mol	logS: 0.54752	SlogP: -3.5904	Reactive groups: 0

Topological Properties
Globularity: 0.0593828	Sterimol/B1: 2.56219	Sterimol/B2: 2.94376	Sterimol/B3: 2.9713
Sterimol/B4: 3.83731	Sterimol/L: 12.4368

Surface and Volume Properties
Accessible surface: 344.557	Positive charged surface: 198.29	Negative charged surface: 146.267	Volume: 143.5
Hydrophobic surface: 103.379	Hydrophilic surface: 241.178

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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:

MMs02813649
PUBCHEM-ZINC01532571