MMsINC Database Search


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

MMsINC code: MMs02426003

Type: Neutral
Formula: C₁₁H₁₄O₂

SMILES:

O1CC1COc1ccccc1CC

InChI:

InChI=1/C11H14O2/c1-2-9-5-3-4-6-11(9)13-8-10-7-12-10/h3-6,10H,2,7-8H2,1H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.0311 kcal/mol

Physical Properties
Molecular Weight: 178.231 g/mol	logS: -2.40243	SlogP: 2.02657	Reactive groups: 1

Topological Properties
Globularity: 0.0594272	Sterimol/B1: 2.10557	Sterimol/B2: 2.55281	Sterimol/B3: 3.69632
Sterimol/B4: 7.51584	Sterimol/L: 12.0001

Surface and Volume Properties
Accessible surface: 401.578	Positive charged surface: 240.82	Negative charged surface: 160.758	Volume: 188.625
Hydrophobic surface: 350.677	Hydrophilic surface: 50.901

Pharmacophoric Properties
Hydrogen bond donors: 0	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.