MMsINC Database Search


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

MMsINC code: MMs02341642

Type: Neutral
Formula: C₁₃H₂₂O

SMILES:

OC1CCC2(C(=CCCC2)C1(C)C)C

InChI:

InChI=1/C13H22O/c1-12(2)10-6-4-5-8-13(10,3)9-7-11(12)14/h6,11,14H,4-5,7-9H2,1-3H3/t11-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.849 kcal/mol

Physical Properties
Molecular Weight: 194.318 g/mol	logS: -2.70105	SlogP: 3.2839	Reactive groups: 0

Topological Properties
Globularity: 0.314338	Sterimol/B1: 2.15466	Sterimol/B2: 3.93918	Sterimol/B3: 4.67083
Sterimol/B4: 5.06308	Sterimol/L: 10.8103

Surface and Volume Properties
Accessible surface: 389.239	Positive charged surface: 289.226	Negative charged surface: 100.013	Volume: 213.5
Hydrophobic surface: 296.451	Hydrophilic surface: 92.788

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.