MMsINC Database Search


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

MMsINC code: MMs02452098

Type: Neutral
Formula: C₆H₁₄O₄

SMILES:

OC(C(O)C(O)C)C(O)C

InChI:

InChI=1/C6H14O4/c1-3(7)5(9)6(10)4(2)8/h3-10H,1-2H3/t3-,4+,5-,6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.5355 kcal/mol

Physical Properties
Molecular Weight: 150.174 g/mol	logS: 0.5652	SlogP: -1.5302	Reactive groups: 0

Topological Properties
Globularity: 0.137987	Sterimol/B1: 3.02039	Sterimol/B2: 3.16642	Sterimol/B3: 3.22691
Sterimol/B4: 3.72885	Sterimol/L: 10.9311

Surface and Volume Properties
Accessible surface: 328.121	Positive charged surface: 227.653	Negative charged surface: 100.468	Volume: 147.25
Hydrophobic surface: 159.361	Hydrophilic surface: 168.76

Pharmacophoric Properties
Hydrogen bond donors: 4	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.