MMsINC Database Search


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

MMsINC code: MMs01221823

Type: Neutral
Formula: C₈H₁₆O₂

SMILES:

OC1CC(C)C(O)CC1C

InChI:

InChI=1/C8H16O2/c1-5-3-8(10)6(2)4-7(5)9/h5-10H,3-4H2,1-2H3/t5-,6+,7-,8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.156 kcal/mol

Physical Properties
Molecular Weight: 144.214 g/mol	logS: -0.54492	SlogP: 0.7742	Reactive groups: 0

Topological Properties
Globularity: 0.141861	Sterimol/B1: 2.92881	Sterimol/B2: 2.96012	Sterimol/B3: 3.84059
Sterimol/B4: 4.83192	Sterimol/L: 9.93413

Surface and Volume Properties
Accessible surface: 337.642	Positive charged surface: 260.544	Negative charged surface: 77.0984	Volume: 155.875
Hydrophobic surface: 211.12	Hydrophilic surface: 126.522

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