MMsINC Database Search


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

MMsINC code: MMs00010130

Type: Neutral
Formula: C₈H₁₆O₃

SMILES:

O1C(OCC1CCCO)(C)C

InChI:

InChI=1/C8H16O3/c1-8(2)10-6-7(11-8)4-3-5-9/h7,9H,3-6H2,1-2H3/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.0018 kcal/mol

Physical Properties
Molecular Weight: 160.213 g/mol	logS: -0.93604	SlogP: 0.9104	Reactive groups: 0

Topological Properties
Globularity: 0.145887	Sterimol/B1: 2.5051	Sterimol/B2: 2.52908	Sterimol/B3: 4.37543
Sterimol/B4: 5.17659	Sterimol/L: 12.1913

Surface and Volume Properties
Accessible surface: 381.716	Positive charged surface: 294.625	Negative charged surface: 87.0915	Volume: 167.625
Hydrophobic surface: 270.507	Hydrophilic surface: 111.209

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.