MMsINC Database Search


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

MMsINC code: MMs01412894

Type: Neutral
Formula: C₁₇H₁₈O₂

SMILES:

O1CC1COC(c1ccc(cc1)C)c1ccccc1

InChI:

InChI=1/C17H18O2/c1-13-7-9-15(10-8-13)17(19-12-16-11-18-16)14-5-3-2-4-6-14/h2-10,16-17H,11-12H2,1H3/t16-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.0547 kcal/mol

Physical Properties
Molecular Weight: 254.329 g/mol	logS: -4.03438	SlogP: 3.59532	Reactive groups: 1

Topological Properties
Globularity: 0.174036	Sterimol/B1: 3.64093	Sterimol/B2: 4.23811	Sterimol/B3: 4.25012
Sterimol/B4: 7.52784	Sterimol/L: 13.8229

Surface and Volume Properties
Accessible surface: 524.92	Positive charged surface: 299.645	Negative charged surface: 225.275	Volume: 269.875
Hydrophobic surface: 495.591	Hydrophilic surface: 29.329

Pharmacophoric Properties
Hydrogen bond donors: 0	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.