MMsINC Database Search


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

MMsINC code: MMs02311939

Type: Neutral
Formula: C₁₆H₁₈O₂

SMILES:

O(C(=O)Cc1c2c(ccc1)cccc2)CCCC

InChI:

InChI=1/C16H18O2/c1-2-3-11-18-16(17)12-14-9-6-8-13-7-4-5-10-15(13)14/h4-10H,2-3,11-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.7912 kcal/mol

Physical Properties
Molecular Weight: 242.318 g/mol	logS: -4.75016	SlogP: 3.72557	Reactive groups: 1

Topological Properties
Globularity: 0.0489857	Sterimol/B1: 2.84319	Sterimol/B2: 3.66134	Sterimol/B3: 4.61744
Sterimol/B4: 5.19332	Sterimol/L: 15.8949

Surface and Volume Properties
Accessible surface: 508.454	Positive charged surface: 326.725	Negative charged surface: 173.495	Volume: 255.875
Hydrophobic surface: 455.759	Hydrophilic surface: 52.695

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

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.