MMsINC Database Search


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

MMsINC code: MMs03380105

Type: Neutral
Formula: C₁₅H₂₄O₂

SMILES:

O1C(C)(C)C(=O)CCC1(C)C1CCC(=CC1)C

InChI:

InChI=1/C15H24O2/c1-11-5-7-12(8-6-11)15(4)10-9-13(16)14(2,3)17-15/h5,12H,6-10H2,1-4H3/t12-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.1603 kcal/mol

Physical Properties
Molecular Weight: 236.355 g/mol	logS: -2.61914	SlogP: 3.6496	Reactive groups: 0

Topological Properties
Globularity: 0.214339	Sterimol/B1: 3.65669	Sterimol/B2: 3.92594	Sterimol/B3: 4.01675
Sterimol/B4: 5.06215	Sterimol/L: 12.8675

Surface and Volume Properties
Accessible surface: 460.874	Positive charged surface: 312.277	Negative charged surface: 148.597	Volume: 257.625
Hydrophobic surface: 363.804	Hydrophilic surface: 97.07

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.