MMsINC Database Search


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MMsINC code: MMs02813055

Type: Ionized
Formula: C₆H₉O₆-

SMILES:

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

InChI:

InChI=1/C6H10O6/c7-2-4(9)6(12)3(8)1-5(10)11/h4,6-7,9,12H,1-2H2,(H,10,11)/p-1/t4-,6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.8248 kcal/mol

Physical Properties
Molecular Weight: 177.132 g/mol	logS: 0.54752	SlogP: -3.5904	Reactive groups: 1

Topological Properties
Globularity: 0.186172	Sterimol/B1: 2.82893	Sterimol/B2: 3.3437	Sterimol/B3: 3.44247
Sterimol/B4: 4.46161	Sterimol/L: 10.221

Surface and Volume Properties
Accessible surface: 335.351	Positive charged surface: 182.85	Negative charged surface: 152.501	Volume: 143.75
Hydrophobic surface: 88.6596	Hydrophilic surface: 246.6914

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:

MMs02813054
PUBCHEM-ZINC01529794