MMsINC Database Search


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

MMsINC code: MMs02326490

Type: Neutral
Formula: C₁₆H₂₂O₂

SMILES:

O(C(=O)CC)C1CCCCC1c1cc(ccc1)C

InChI:

InChI=1/C16H22O2/c1-3-16(17)18-15-10-5-4-9-14(15)13-8-6-7-12(2)11-13/h6-8,11,14-15H,3-5,9-10H2,1-2H3/t14-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.2148 kcal/mol

Physical Properties
Molecular Weight: 246.35 g/mol	logS: -3.65506	SlogP: 3.97442	Reactive groups: 1

Topological Properties
Globularity: 0.156534	Sterimol/B1: 2.23209	Sterimol/B2: 2.98338	Sterimol/B3: 3.84437
Sterimol/B4: 8.75182	Sterimol/L: 12.7915

Surface and Volume Properties
Accessible surface: 497.885	Positive charged surface: 342.212	Negative charged surface: 155.673	Volume: 264.5
Hydrophobic surface: 455.081	Hydrophilic surface: 42.804

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