MMsINC Database Search


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

MMsINC code: MMs02861253

Type: Neutral
Formula: C₁₈H₂₀O₂

SMILES:

O(C(=O)C(CCc1ccccc1)c1ccccc1)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.2126 kcal/mol

Physical Properties
Molecular Weight: 268.356 g/mol	logS: -4.37444	SlogP: 3.96607	Reactive groups: 0

Topological Properties
Globularity: 0.122756	Sterimol/B1: 2.43551	Sterimol/B2: 3.37637	Sterimol/B3: 4.42708
Sterimol/B4: 8.76335	Sterimol/L: 14.6354

Surface and Volume Properties
Accessible surface: 554.725	Positive charged surface: 344.493	Negative charged surface: 210.232	Volume: 285.625
Hydrophobic surface: 513.531	Hydrophilic surface: 41.194

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.