MMsINC Database Search


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

MMsINC code: MMs01874373

Type: Neutral
Formula: C₁₇H₂₂O

SMILES:

O1C2C(CCC(C2)C)C(CC1c1ccccc1)=C

InChI:

InChI=1/C17H22O/c1-12-8-9-15-13(2)11-16(18-17(15)10-12)14-6-4-3-5-7-14/h3-7,12,15-17H,2,8-11H2,1H3/t12-,15+,16+,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.3935 kcal/mol

Physical Properties
Molecular Weight: 242.362 g/mol	logS: -3.89218	SlogP: 4.6045	Reactive groups: 0

Topological Properties
Globularity: 0.219857	Sterimol/B1: 3.28089	Sterimol/B2: 3.75916	Sterimol/B3: 4.2727
Sterimol/B4: 6.04212	Sterimol/L: 12.2167

Surface and Volume Properties
Accessible surface: 465.508	Positive charged surface: 315.901	Negative charged surface: 149.606	Volume: 262.75
Hydrophobic surface: 402.166	Hydrophilic surface: 63.342

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.