MMsINC Database Search


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

PUBCHEM-ZINC01532709

MMsINC code: MMs02813701

Type: Ionized
Formula: C₅H₇O₅-

SMILES:

O1C(CO)C([O-])C(O)C1=O

InChI:

InChI=1/C5H7O5/c6-1-2-3(7)4(8)5(9)10-2/h2-4,6,8H,1H2/q-1/t2-,3-,4+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.8673 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 147.106 g/mol	logS: 0.38855	SlogP: -1.9359	Reactive groups: 0

Topological Properties
Globularity: 0.330758	Sterimol/B1: 2.57314	Sterimol/B2: 3.85776	Sterimol/B3: 4.00953
Sterimol/B4: 4.08503	Sterimol/L: 8.54492

Surface and Volume Properties
Accessible surface: 288.027	Positive charged surface: 159.665	Negative charged surface: 128.362	Volume: 117.375
Hydrophobic surface: 101.359	Hydrophilic surface: 186.668

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 1	Basic groups: 0
Chiral centers: 3

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:

MMs02813700
PUBCHEM-ZINC01532709