MMsINC Database Search


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

MMsINC code: MMs02253867

Type: Neutral
Formula: C₁₈H₂₈O

SMILES:

O(Cc1ccc(cc1)C(CC(C)(C)C)(C)C)CC=C

InChI:

InChI=1/C18H28O/c1-7-12-19-13-15-8-10-16(11-9-15)18(5,6)14-17(2,3)4/h7-11H,1,12-14H2,2-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=174.741 kcal/mol

Physical Properties
Molecular Weight: 260.421 g/mol	logS: -6.07777	SlogP: 5.3694	Reactive groups: 0

Topological Properties
Globularity: 0.0789315	Sterimol/B1: 2.18514	Sterimol/B2: 4.13282	Sterimol/B3: 4.1763
Sterimol/B4: 5.24797	Sterimol/L: 16.8738

Surface and Volume Properties
Accessible surface: 546.965	Positive charged surface: 357.223	Negative charged surface: 189.742	Volume: 298.25
Hydrophobic surface: 398.623	Hydrophilic surface: 148.342

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.