MMsINC Database Search


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

MMsINC code: MMs00022046

Type: Neutral
Formula: C₁₃H₁₆O₂

SMILES:

OC(=O)c1ccc(cc1)C1CCCCC1

InChI:

InChI=1/C13H16O2/c14-13(15)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h6-10H,1-5H2,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.7601 kcal/mol

Physical Properties
Molecular Weight: 204.269 g/mol	logS: -4.30226	SlogP: 3.4325	Reactive groups: 0

Topological Properties
Globularity: 0.104778	Sterimol/B1: 2.47222	Sterimol/B2: 3.62218	Sterimol/B3: 3.6267
Sterimol/B4: 5.02158	Sterimol/L: 13.7937

Surface and Volume Properties
Accessible surface: 414.903	Positive charged surface: 279.342	Negative charged surface: 135.561	Volume: 211
Hydrophobic surface: 320.536	Hydrophilic surface: 94.367

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

MMs00022047
ALFAAESAR-ZINC01715188