MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02369887

Type: Ionized
Formula: C₆H₁₁O₄-

SMILES:

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

InChI:

InChI=1/C6H12O4/c1-3-4(7)6(2,10)5(8)9/h4,7,10H,3H2,1-2H3,(H,8,9)/p-1/t4-,6+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.8924 kcal/mol

Physical Properties
Molecular Weight: 147.15 g/mol	logS: -0.29794	SlogP: -1.7418	Reactive groups: 0

Topological Properties
Globularity: 0.192578	Sterimol/B1: 3.10736	Sterimol/B2: 3.42067	Sterimol/B3: 3.60164
Sterimol/B4: 3.9061	Sterimol/L: 10.1783

Surface and Volume Properties
Accessible surface: 315.109	Positive charged surface: 186.517	Negative charged surface: 128.592	Volume: 136.5
Hydrophobic surface: 147.324	Hydrophilic surface: 167.785

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs02369886
NCID-ZINC01766479