MMsINC Database Search


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

MMsINC code: MMs01744161

Type: Neutral
Formula: C₁₆H₂₀O₂

SMILES:

O1CC2CC(C1c1ccccc1O)C(=CC2C)C

InChI:

InChI=1/C16H20O2/c1-10-7-11(2)14-8-12(10)9-18-16(14)13-5-3-4-6-15(13)17/h3-7,10,12,14,16-17H,8-9H2,1-2H3/t10-,12-,14-,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.4964 kcal/mol

Physical Properties
Molecular Weight: 244.334 g/mol	logS: -2.70475	SlogP: 3.7775	Reactive groups: 0

Topological Properties
Globularity: 0.213337	Sterimol/B1: 2.78611	Sterimol/B2: 2.97202	Sterimol/B3: 4.91047
Sterimol/B4: 5.53343	Sterimol/L: 12.4395

Surface and Volume Properties
Accessible surface: 440.982	Positive charged surface: 309.499	Negative charged surface: 131.483	Volume: 250.875
Hydrophobic surface: 368.998	Hydrophilic surface: 71.984

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.