MMsINC Database Search


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

MMsINC code: MMs03379543

Type: Neutral
Formula: C₂₀H₂₆O₂

SMILES:

O=C1CCC(C)(C)C(\C=C\C(=C/C=C\C(=C\C=O)\C)\C)=C1C

InChI:

InChI=1/C20H26O2/c1-15(7-6-8-16(2)12-14-21)9-10-18-17(3)19(22)11-13-20(18,4)5/h6-10,12,14H,11,13H2,1-5H3/b8-6-,10-9+,15-7+,16-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.386 kcal/mol

Physical Properties
Molecular Weight: 298.426 g/mol	logS: -6.50992	SlogP: 4.8959	Reactive groups: 1

Topological Properties
Globularity: 0.126871	Sterimol/B1: 2.47166	Sterimol/B2: 2.8507	Sterimol/B3: 6.3445
Sterimol/B4: 6.54406	Sterimol/L: 14.7465

Surface and Volume Properties
Accessible surface: 579.578	Positive charged surface: 361.311	Negative charged surface: 218.267	Volume: 325.25
Hydrophobic surface: 443.789	Hydrophilic surface: 135.789

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

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.