MMsINC Database Search


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

MMsINC code: MMs01245065

Type: Neutral
Formula: C₁₈H₂₀O₂

SMILES:

O1CC1COc1ccc(cc1)C(C)(C)c1ccccc1

InChI:

InChI=1/C18H20O2/c1-18(2,14-6-4-3-5-7-14)15-8-10-16(11-9-15)19-12-17-13-20-17/h3-11,17H,12-13H2,1-2H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.6666 kcal/mol

Physical Properties
Molecular Weight: 268.356 g/mol	logS: -4.87356	SlogP: 3.7901	Reactive groups: 1

Topological Properties
Globularity: 0.111005	Sterimol/B1: 2.44716	Sterimol/B2: 3.53192	Sterimol/B3: 4.47239
Sterimol/B4: 7.29904	Sterimol/L: 15.0216

Surface and Volume Properties
Accessible surface: 525.096	Positive charged surface: 308.517	Negative charged surface: 216.58	Volume: 283.625
Hydrophobic surface: 459.453	Hydrophilic surface: 65.643

Pharmacophoric Properties
Hydrogen bond donors: 0	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.