MMsINC Database Search


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

MMsINC code: MMs01902777

Type: Neutral
Formula: C₁₂H₁₆O₂

SMILES:

O1C(CC(OC1C)C)c1ccccc1

InChI:

InChI=1/C12H16O2/c1-9-8-12(14-10(2)13-9)11-6-4-3-5-7-11/h3-7,9-10,12H,8H2,1-2H3/t9-,10-,12+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.1049 kcal/mol

Physical Properties
Molecular Weight: 192.258 g/mol	logS: -2.52948	SlogP: 2.9946	Reactive groups: 0

Topological Properties
Globularity: 0.16798	Sterimol/B1: 2.50904	Sterimol/B2: 3.26238	Sterimol/B3: 3.54849
Sterimol/B4: 5.65097	Sterimol/L: 12.0673

Surface and Volume Properties
Accessible surface: 411.737	Positive charged surface: 267.993	Negative charged surface: 143.744	Volume: 201.375
Hydrophobic surface: 350.829	Hydrophilic surface: 60.908

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.