MMsINC Database Search


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

MMsINC code: MMs03232356

Type: Neutral
Formula: C₁₆H₂₆O₂

SMILES:

O(CCO)c1ccc(cc1C(C)(C)C)C(C)(C)C

InChI:

InChI=1/C16H26O2/c1-15(2,3)12-7-8-14(18-10-9-17)13(11-12)16(4,5)6/h7-8,11,17H,9-10H2,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.7635 kcal/mol

Physical Properties
Molecular Weight: 250.382 g/mol	logS: -4.95843	SlogP: 3.6527	Reactive groups: 0

Topological Properties
Globularity: 0.112149	Sterimol/B1: 2.40729	Sterimol/B2: 3.63616	Sterimol/B3: 3.70069
Sterimol/B4: 7.37317	Sterimol/L: 13.6034

Surface and Volume Properties
Accessible surface: 506.644	Positive charged surface: 361.179	Negative charged surface: 145.465	Volume: 277
Hydrophobic surface: 355.475	Hydrophilic surface: 151.169

Pharmacophoric Properties
Hydrogen bond donors: 1	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.