MMsINC Database Search


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

MMsINC code: MMs01780973

Type: Neutral
Formula: C₁₀H₂₂O₂

SMILES:

OC(CCCC(CCO)C)(C)C

InChI:

InChI=1/C10H22O2/c1-9(6-8-11)5-4-7-10(2,3)12/h9,11-12H,4-8H2,1-3H3/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.1583 kcal/mol

Physical Properties
Molecular Weight: 174.284 g/mol	logS: -1.6774	SlogP: 1.9461	Reactive groups: 0

Topological Properties
Globularity: 0.0957018	Sterimol/B1: 1.97725	Sterimol/B2: 3.0979	Sterimol/B3: 3.60157
Sterimol/B4: 4.76745	Sterimol/L: 14.3825

Surface and Volume Properties
Accessible surface: 427.023	Positive charged surface: 323.247	Negative charged surface: 103.776	Volume: 200
Hydrophobic surface: 280.945	Hydrophilic surface: 146.078

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.