MMsINC Database Search


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

MMsINC code: MMs02178765

Type: Neutral
Formula: C₉H₁₆O₄

SMILES:

O1CC(O)CC(O)C12OCCCC2

InChI:

InChI=1/C9H16O4/c10-7-5-8(11)9(13-6-7)3-1-2-4-12-9/h7-8,10-11H,1-6H2/t7-,8+,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.6301 kcal/mol

Physical Properties
Molecular Weight: 188.223 g/mol	logS: -0.63146	SlogP: 0.0253	Reactive groups: 0

Topological Properties
Globularity: 0.203099	Sterimol/B1: 2.37853	Sterimol/B2: 3.70404	Sterimol/B3: 4.4184
Sterimol/B4: 4.47561	Sterimol/L: 10.5732

Surface and Volume Properties
Accessible surface: 367.613	Positive charged surface: 298.164	Negative charged surface: 69.4494	Volume: 177.625
Hydrophobic surface: 266.438	Hydrophilic surface: 101.175

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

Ions/Tautomers related molecules: no related molecules available.