MMsINC Database Search


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

MMsINC code: MMs02264984

Type: Neutral
Formula: C₁₃H₁₈O₂

SMILES:

O(C(=O)c1ccc(cc1)C)CCCCC

InChI:

InChI=1/C13H18O2/c1-3-4-5-10-15-13(14)12-8-6-11(2)7-9-12/h6-9H,3-5,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.0031 kcal/mol

Physical Properties
Molecular Weight: 206.285 g/mol	logS: -3.79995	SlogP: 3.34202	Reactive groups: 0

Topological Properties
Globularity: 0.0149824	Sterimol/B1: 2.37652	Sterimol/B2: 2.51117	Sterimol/B3: 3.53894
Sterimol/B4: 4.29788	Sterimol/L: 17.0102

Surface and Volume Properties
Accessible surface: 479.318	Positive charged surface: 323.601	Negative charged surface: 155.717	Volume: 226
Hydrophobic surface: 418.382	Hydrophilic surface: 60.936

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.