MMsINC Database Search


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

PUBCHEM-ZINC01529703

MMsINC code: MMs02813002

Type: Ionized
Formula: C₅H₇O₄-

SMILES:

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

InChI:

InChI=1/C5H8O4/c1-3(6)2-4(7)5(8)9/h3,6H,2H2,1H3,(H,8,9)/p-1/t3-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.4118 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 131.107 g/mol	logS: -0.18477	SlogP: -1.9237	Reactive groups: 0

Topological Properties
Globularity: 0.0888601	Sterimol/B1: 2.71605	Sterimol/B2: 2.82766	Sterimol/B3: 3.00474
Sterimol/B4: 3.76426	Sterimol/L: 10.288

Surface and Volume Properties
Accessible surface: 290.987	Positive charged surface: 153.961	Negative charged surface: 137.025	Volume: 113.5
Hydrophobic surface: 108.089	Hydrophilic surface: 182.898

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:

MMs02813001
PUBCHEM-ZINC01529703