MMsINC Database Search


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

MMsINC code: MMs01947442

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3984 kcal/mol

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

Topological Properties
Globularity: 0.187535	Sterimol/B1: 3.2293	Sterimol/B2: 3.50597	Sterimol/B3: 4.52572
Sterimol/B4: 4.86116	Sterimol/L: 13.1484

Surface and Volume Properties
Accessible surface: 443.714	Positive charged surface: 312.339	Negative charged surface: 131.374	Volume: 250.75
Hydrophobic surface: 374.177	Hydrophilic surface: 69.537

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.