MMsINC Database Search


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MMsINC code: MMs02369885

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.6869 kcal/mol

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

Topological Properties
Globularity: 0.246612	Sterimol/B1: 3.26086	Sterimol/B2: 3.379	Sterimol/B3: 3.56283
Sterimol/B4: 3.66733	Sterimol/L: 9.87398

Surface and Volume Properties
Accessible surface: 314.709	Positive charged surface: 187.689	Negative charged surface: 127.02	Volume: 134.25
Hydrophobic surface: 149.743	Hydrophilic surface: 164.966

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:

MMs02369884
NCID-ZINC01766477