MMsINC Database Search


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

MMsINC code: MMs02450218

Type: Neutral
Formula: C₂₀H₃₀O₂

SMILES:

O1C(CC)(C)C1CC\C(=C\COc1ccc(cc1)CCC)\C

InChI:

InChI=1/C20H30O2/c1-5-7-17-9-11-18(12-10-17)21-15-14-16(3)8-13-19-20(4,6-2)22-19/h9-12,14,19H,5-8,13,15H2,1-4H3/b16-14+/t19-,20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.6038 kcal/mol

Physical Properties
Molecular Weight: 302.458 g/mol	logS: -5.0072	SlogP: 5.31187	Reactive groups: 1

Topological Properties
Globularity: 0.0289318	Sterimol/B1: 2.49736	Sterimol/B2: 3.49115	Sterimol/B3: 3.92456
Sterimol/B4: 5.19132	Sterimol/L: 22.5128

Surface and Volume Properties
Accessible surface: 657.591	Positive charged surface: 443.918	Negative charged surface: 213.672	Volume: 341.625
Hydrophobic surface: 566.669	Hydrophilic surface: 90.922

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.