MMsINC Database Search


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

MMsINC code: MMs00459933

Type: Neutral
Formula: C₁₇H₂₄O₂

SMILES:

O1c2c(C3OC(CC3C1(C)C)CC(C)C)cccc2

InChI:

InChI=1/C17H24O2/c1-11(2)9-12-10-14-16(18-12)13-7-5-6-8-15(13)19-17(14,3)4/h5-8,11-12,14,16H,9-10H2,1-4H3/t12-,14-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.701 kcal/mol

Physical Properties
Molecular Weight: 260.377 g/mol	logS: -4.34108	SlogP: 4.4454	Reactive groups: 0

Topological Properties
Globularity: 0.149736	Sterimol/B1: 2.57952	Sterimol/B2: 4.5033	Sterimol/B3: 5.15528
Sterimol/B4: 5.91943	Sterimol/L: 12.9311

Surface and Volume Properties
Accessible surface: 500.644	Positive charged surface: 348.23	Negative charged surface: 152.414	Volume: 278.625
Hydrophobic surface: 418.22	Hydrophilic surface: 82.424

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.