MMsINC Database Search


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

PUBCHEM-ZINC01532725

MMsINC code: MMs02813711

Type: Ionized
Formula: C₅H₇O₅-

SMILES:

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

InChI:

InChI=1/C5H8O5/c6-2-3(7)1-4(8)5(9)10/h3,6-7H,1-2H2,(H,9,10)/p-1/t3-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.6482 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 147.106 g/mol	logS: 0.34498	SlogP: -2.9513	Reactive groups: 0

Topological Properties
Globularity: 0.0760489	Sterimol/B1: 2.59403	Sterimol/B2: 2.73284	Sterimol/B3: 2.79219
Sterimol/B4: 4.04304	Sterimol/L: 10.806

Surface and Volume Properties
Accessible surface: 296.491	Positive charged surface: 160.464	Negative charged surface: 136.028	Volume: 119.75
Hydrophobic surface: 98.3534	Hydrophilic surface: 198.1376

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs02813710
PUBCHEM-ZINC01532725