MMsINC Database Search


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

MMsINC code: MMs00021169

Type: Neutral
Formula: C₁₈H₂₀O

SMILES:

O=C(c1c(C)c(C)c(C)c(C)c1C)c1ccccc1

InChI:

InChI=1/C18H20O/c1-11-12(2)14(4)17(15(5)13(11)3)18(19)16-9-7-6-8-10-16/h6-10H,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.4795 kcal/mol

Physical Properties
Molecular Weight: 252.357 g/mol	logS: -5.82729	SlogP: 4.4597	Reactive groups: 0

Topological Properties
Globularity: 0.153707	Sterimol/B1: 3.75402	Sterimol/B2: 4.62942	Sterimol/B3: 4.92222
Sterimol/B4: 4.94151	Sterimol/L: 13.5753

Surface and Volume Properties
Accessible surface: 487.209	Positive charged surface: 275.239	Negative charged surface: 211.97	Volume: 272.375
Hydrophobic surface: 463.329	Hydrophilic surface: 23.88

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.