MMsINC Database Search


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MMsINC code: MMs02813061

Type: Ionized
Formula: C₆H₉O₆-

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.39512 kcal/mol

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

Topological Properties
Globularity: 0.164436	Sterimol/B1: 2.56382	Sterimol/B2: 3.27865	Sterimol/B3: 3.80111
Sterimol/B4: 3.81176	Sterimol/L: 11.2439

Surface and Volume Properties
Accessible surface: 333.036	Positive charged surface: 176.686	Negative charged surface: 156.35	Volume: 144.375
Hydrophobic surface: 99.2359	Hydrophilic surface: 233.8001

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

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Parent related molecule:

MMs02813060
PUBCHEM-ZINC01529798