MMsINC Database Search


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

MMsINC code: MMs02491514

Type: Neutral
Formula: C₈H₁₄O₅

SMILES:

O1COC2C(OCOC2)C1C(O)C

InChI:

InChI=1/C8H14O5/c1-5(9)7-8-6(11-4-13-7)2-10-3-12-8/h5-9H,2-4H2,1H3/t5-,6+,7+,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.1805 kcal/mol

Physical Properties
Molecular Weight: 190.195 g/mol	logS: 0.00555	SlogP: -0.5184	Reactive groups: 0

Topological Properties
Globularity: 0.243826	Sterimol/B1: 2.04883	Sterimol/B2: 3.0422	Sterimol/B3: 3.7606
Sterimol/B4: 6.3451	Sterimol/L: 10.2335

Surface and Volume Properties
Accessible surface: 359.118	Positive charged surface: 277.992	Negative charged surface: 81.1266	Volume: 167.875
Hydrophobic surface: 202.601	Hydrophilic surface: 156.517

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.