MMsINC Database Search


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

MMsINC code: MMs00457536

Type: Neutral
Formula: C₁₅H₂₆O₂

SMILES:

OCC1(CC=C(CC1C)CCC=C(C)C)CO

InChI:

InChI=1/C15H26O2/c1-12(2)5-4-6-14-7-8-15(10-16,11-17)13(3)9-14/h5,7,13,16-17H,4,6,8-11H2,1-3H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.6469 kcal/mol

Physical Properties
Molecular Weight: 238.371 g/mol	logS: -2.76955	SlogP: 3.0601	Reactive groups: 0

Topological Properties
Globularity: 0.114291	Sterimol/B1: 2.13877	Sterimol/B2: 2.48871	Sterimol/B3: 4.82474
Sterimol/B4: 5.88843	Sterimol/L: 15.1216

Surface and Volume Properties
Accessible surface: 498.897	Positive charged surface: 377.012	Negative charged surface: 121.885	Volume: 266.375
Hydrophobic surface: 376.773	Hydrophilic surface: 122.124

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.