MMsINC Database Search


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

MMsINC code: MMs01824584

Type: Neutral
Formula: C₁₂H₂₀O

SMILES:

OC1CCCCC1C=1CCCCC=1

InChI:

InChI=1/C12H20O/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h6,11-13H,1-5,7-9H2/t11-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.9528 kcal/mol

Physical Properties
Molecular Weight: 180.291 g/mol	logS: -2.49928	SlogP: 3.0379	Reactive groups: 0

Topological Properties
Globularity: 0.184379	Sterimol/B1: 3.2496	Sterimol/B2: 3.54004	Sterimol/B3: 3.60965
Sterimol/B4: 3.82633	Sterimol/L: 12.0769

Surface and Volume Properties
Accessible surface: 397.333	Positive charged surface: 322.148	Negative charged surface: 75.1847	Volume: 200.75
Hydrophobic surface: 356.982	Hydrophilic surface: 40.351

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.