MMsINC Database Search


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MMsINC code: MMs02813164

Type: Ionized
Formula: C₆H₇O₆-

SMILES:

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

InChI:

InChI=1/C6H8O6/c7-2-5(10)3(8)1-4(9)6(11)12/h3,7-8H,1-2H2,(H,11,12)/p-1/t3-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.2826 kcal/mol

Physical Properties
Molecular Weight: 175.116 g/mol	logS: 0.01363	SlogP: -3.3822	Reactive groups: 1

Topological Properties
Globularity: 0.136289	Sterimol/B1: 2.79948	Sterimol/B2: 3.34734	Sterimol/B3: 3.38188
Sterimol/B4: 4.19662	Sterimol/L: 10.3663

Surface and Volume Properties
Accessible surface: 325.314	Positive charged surface: 161.488	Negative charged surface: 163.826	Volume: 139.5
Hydrophobic surface: 85.2684	Hydrophilic surface: 240.0456

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs02813163
PUBCHEM-ZINC01529927