MMsINC Database Search


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

MMsINC code: MMs03130622

Type: Neutral
Formula: C₁₃H₂₀O

SMILES:

OC(C(C)c1ccccc1)(CC)CC

InChI:

InChI=1/C13H20O/c1-4-13(14,5-2)11(3)12-9-7-6-8-10-12/h6-11,14H,4-5H2,1-3H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.0445 kcal/mol

Physical Properties
Molecular Weight: 192.302 g/mol	logS: -2.4771	SlogP: 3.3412	Reactive groups: 0

Topological Properties
Globularity: 0.37441	Sterimol/B1: 2.28835	Sterimol/B2: 3.63838	Sterimol/B3: 4.57615
Sterimol/B4: 6.50791	Sterimol/L: 10.9175

Surface and Volume Properties
Accessible surface: 405.111	Positive charged surface: 259.966	Negative charged surface: 145.144	Volume: 216.625
Hydrophobic surface: 321.339	Hydrophilic surface: 83.772

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.