MMsINC Database Search


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

MMsINC code: MMs02252055

Type: Neutral
Formula: C₁₆H₂₄O

SMILES:

O1c2c(cc(cc2)CCC(C)C)CCC1(C)C

InChI:

InChI=1/C16H24O/c1-12(2)5-6-13-7-8-15-14(11-13)9-10-16(3,4)17-15/h7-8,11-12H,5-6,9-10H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.3089 kcal/mol

Physical Properties
Molecular Weight: 232.367 g/mol	logS: -5.01012	SlogP: 4.37874	Reactive groups: 0

Topological Properties
Globularity: 0.0733403	Sterimol/B1: 2.18145	Sterimol/B2: 3.98556	Sterimol/B3: 4.31275
Sterimol/B4: 4.51082	Sterimol/L: 15.5296

Surface and Volume Properties
Accessible surface: 504.089	Positive charged surface: 354.751	Negative charged surface: 149.338	Volume: 260.75
Hydrophobic surface: 422.322	Hydrophilic surface: 81.767

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.