MMsINC Database Search


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

MMsINC code: MMs02325881

Type: Neutral
Formula: C₈H₁₈O₂

SMILES:

OC(C(C(O)CC)C)CC

InChI:

InChI=1/C8H18O2/c1-4-7(9)6(3)8(10)5-2/h6-10H,4-5H2,1-3H3/t7-,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.6558 kcal/mol

Physical Properties
Molecular Weight: 146.23 g/mol	logS: -0.64696	SlogP: 1.1643	Reactive groups: 0

Topological Properties
Globularity: 0.117748	Sterimol/B1: 3.02768	Sterimol/B2: 3.10919	Sterimol/B3: 3.31969
Sterimol/B4: 4.26417	Sterimol/L: 12.2303

Surface and Volume Properties
Accessible surface: 358.597	Positive charged surface: 259.914	Negative charged surface: 98.6831	Volume: 167.75
Hydrophobic surface: 230.595	Hydrophilic surface: 128.002

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.