MMsINC Database Search


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

MMsINC code: MMs02251053

Type: Neutral
Formula: C₁₃H₁₈O₂

SMILES:

O(C(=O)CCCC)CCc1ccccc1

InChI:

InChI=1/C13H18O2/c1-2-3-9-13(14)15-11-10-12-7-5-4-6-8-12/h4-8H,2-3,9-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.8348 kcal/mol

Physical Properties
Molecular Weight: 206.285 g/mol	logS: -3.06765	SlogP: 2.96247	Reactive groups: 1

Topological Properties
Globularity: 0.0455426	Sterimol/B1: 2.14432	Sterimol/B2: 3.6178	Sterimol/B3: 3.6234
Sterimol/B4: 4.09271	Sterimol/L: 17.0831

Surface and Volume Properties
Accessible surface: 478.826	Positive charged surface: 324.563	Negative charged surface: 154.263	Volume: 229.375
Hydrophobic surface: 417.555	Hydrophilic surface: 61.271

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.