MMsINC Database Search


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

MMsINC code: MMs02327708

Type: Neutral
Formula: C₁₃H₁₈O

SMILES:

OC1CCCCC1c1ccccc1C

InChI:

InChI=1/C13H18O/c1-10-6-2-3-7-11(10)12-8-4-5-9-13(12)14/h2-3,6-7,12-14H,4-5,8-9H2,1H3/t12-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.9686 kcal/mol

Physical Properties
Molecular Weight: 190.286 g/mol	logS: -2.83522	SlogP: 3.01352	Reactive groups: 0

Topological Properties
Globularity: 0.190434	Sterimol/B1: 2.06592	Sterimol/B2: 3.36995	Sterimol/B3: 3.88466
Sterimol/B4: 6.70489	Sterimol/L: 11.9612

Surface and Volume Properties
Accessible surface: 401.944	Positive charged surface: 283.982	Negative charged surface: 117.962	Volume: 208.5
Hydrophobic surface: 372.399	Hydrophilic surface: 29.545

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.