MMsINC Database Search


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

MMsINC code: MMs03278896

Type: Neutral
Formula: C₁₇H₂₈O₂

SMILES:

OC(C(C(O)(CCC)C)c1ccccc1)(CCC)C

InChI:

InChI=1/C17H28O2/c1-5-12-16(3,18)15(17(4,19)13-6-2)14-10-8-7-9-11-14/h7-11,15,18-19H,5-6,12-13H2,1-4H3/t16-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.096 kcal/mol

Physical Properties
Molecular Weight: 264.409 g/mol	logS: -3.63221	SlogP: 3.8724	Reactive groups: 0

Topological Properties
Globularity: 0.171907	Sterimol/B1: 3.29068	Sterimol/B2: 4.2137	Sterimol/B3: 4.32872
Sterimol/B4: 6.51539	Sterimol/L: 14.7262

Surface and Volume Properties
Accessible surface: 508.4	Positive charged surface: 350.44	Negative charged surface: 157.961	Volume: 290.625
Hydrophobic surface: 395.693	Hydrophilic surface: 112.707

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

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.