MMsINC Database Search


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

MMsINC code: MMs02452006

Type: Neutral
Formula: C₈H₁₄O₅

SMILES:

O1COC2C(OCOC2)C(O)C1C

InChI:

InChI=1/C8H14O5/c1-5-7(9)8-6(12-4-11-5)2-10-3-13-8/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)=63.3481 kcal/mol

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

Topological Properties
Globularity: 0.201602	Sterimol/B1: 3.00495	Sterimol/B2: 3.09866	Sterimol/B3: 3.7102
Sterimol/B4: 4.84096	Sterimol/L: 10.2364

Surface and Volume Properties
Accessible surface: 357.779	Positive charged surface: 286.778	Negative charged surface: 71.0008	Volume: 167.5
Hydrophobic surface: 219.381	Hydrophilic surface: 138.398

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.