MMsINC Database Search


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

PUBCHEM-ZINC03651026

MMsINC code: MMs03034026

Type: Ionized
Formula: C₄H₇O₄-

SMILES:

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

InChI:

InChI=1/C4H8O4/c5-2-1-3(6)4(7)8/h3,5-6H,1-2H2,(H,7,8)/p-1/t3-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.7337 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 119.096 g/mol	logS: 0.35648	SlogP: -2.5204	Reactive groups: 0

Topological Properties
Globularity: 0.166302	Sterimol/B1: 2.57438	Sterimol/B2: 3.03652	Sterimol/B3: 3.13084
Sterimol/B4: 3.76579	Sterimol/L: 9.34828

Surface and Volume Properties
Accessible surface: 271.396	Positive charged surface: 160.373	Negative charged surface: 111.023	Volume: 101
Hydrophobic surface: 100.67	Hydrophilic surface: 170.726

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs03034025
PUBCHEM-ZINC03651026