MMsINC Database Search


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

MMsINC code: MMs02278299

Type: Neutral
Formula: C₁₈H₂₂O₂

SMILES:

O(CC(O)(c1c(cc(cc1C)C)C)c1ccccc1)C

InChI:

InChI=1/C18H22O2/c1-13-10-14(2)17(15(3)11-13)18(19,12-20-4)16-8-6-5-7-9-16/h5-11,19H,12H2,1-4H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=233.673 kcal/mol

Physical Properties
Molecular Weight: 270.372 g/mol	logS: -4.4882	SlogP: 3.80566	Reactive groups: 0

Topological Properties
Globularity: 0.228501	Sterimol/B1: 2.34197	Sterimol/B2: 3.66927	Sterimol/B3: 4.71783
Sterimol/B4: 7.89034	Sterimol/L: 12.7053

Surface and Volume Properties
Accessible surface: 488.01	Positive charged surface: 329.762	Negative charged surface: 158.248	Volume: 278.75
Hydrophobic surface: 457.768	Hydrophilic surface: 30.242

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.