MMsINC Database Search


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

MMsINC code: MMs02438363

Type: Neutral
Formula: C₆H₁₀O₄

SMILES:

O1C(C2OC2CO)C1CO

InChI:

InChI=1/C6H10O4/c7-1-3-5(9-3)6-4(2-8)10-6/h3-8H,1-2H2/t3-,4+,5-,6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.4523 kcal/mol

Physical Properties
Molecular Weight: 146.142 g/mol	logS: 0.23158	SlogP: -1.4942	Reactive groups: 1

Topological Properties
Globularity: 0.0576519	Sterimol/B1: 2.42515	Sterimol/B2: 2.54834	Sterimol/B3: 3.36959
Sterimol/B4: 4.03796	Sterimol/L: 11.9196

Surface and Volume Properties
Accessible surface: 336.373	Positive charged surface: 229.799	Negative charged surface: 106.574	Volume: 136.625
Hydrophobic surface: 164.483	Hydrophilic surface: 171.89

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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:

Ions/Tautomers related molecules: no related molecules available.