MMsINC Database Search


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

MMsINC code: MMs02699221

Type: Neutral
Formula: C₁₈H₂₄O₂

SMILES:

O1CC2C(C(C1c1ccccc1OC)C(=CC2C)C)C

InChI:

InChI=1/C18H24O2/c1-11-9-12(2)17-13(3)15(11)10-20-18(17)14-7-5-6-8-16(14)19-4/h5-9,11,13,15,17-18H,10H2,1-4H3/t11-,13-,15+,17-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.655 kcal/mol

Physical Properties
Molecular Weight: 272.388 g/mol	logS: -3.6323	SlogP: 4.3265	Reactive groups: 0

Topological Properties
Globularity: 0.189421	Sterimol/B1: 3.61496	Sterimol/B2: 4.52632	Sterimol/B3: 4.89007
Sterimol/B4: 5.37963	Sterimol/L: 12.7944

Surface and Volume Properties
Accessible surface: 487.995	Positive charged surface: 377.715	Negative charged surface: 110.281	Volume: 284.5
Hydrophobic surface: 443.708	Hydrophilic surface: 44.287

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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.