MMsINC Database Search


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

PUBCHEM-ZINC05159772

MMsINC code: MMs03215554

Type: Ionized
Formula: C₆H₉O₄-

SMILES:

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

InChI:

InChI=1/C6H10O4/c1-4(7)3-6(2,10)5(8)9/h10H,3H2,1-2H3,(H,8,9)/p-1/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.6894 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 145.134 g/mol	logS: -0.19213	SlogP: -1.5336	Reactive groups: 1

Topological Properties
Globularity: 0.238638	Sterimol/B1: 3.47802	Sterimol/B2: 3.49973	Sterimol/B3: 3.80636
Sterimol/B4: 3.95298	Sterimol/L: 9.30187

Surface and Volume Properties
Accessible surface: 305.911	Positive charged surface: 156.004	Negative charged surface: 149.907	Volume: 131
Hydrophobic surface: 150.125	Hydrophilic surface: 155.786

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs03215553
PUBCHEM-ZINC05159772