MMsINC Database Search


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

MMsINC code: MMs02370589

Type: Neutral
Formula: C₁₃H₁₈O₂

SMILES:

O(C(=O)c1cc(ccc1)C)C(CC)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.8213 kcal/mol

Physical Properties
Molecular Weight: 206.285 g/mol	logS: -3.29849	SlogP: 3.34042	Reactive groups: 0

Topological Properties
Globularity: 0.107068	Sterimol/B1: 2.29841	Sterimol/B2: 2.94326	Sterimol/B3: 4.14557
Sterimol/B4: 6.86252	Sterimol/L: 13.1247

Surface and Volume Properties
Accessible surface: 455.078	Positive charged surface: 294.313	Negative charged surface: 160.765	Volume: 223.375
Hydrophobic surface: 395.33	Hydrophilic surface: 59.748

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.