MMsINC Database Search


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

MMsINC code: MMs02857867

Type: Neutral
Formula: C₁₁H₁₆O

SMILES:

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

InChI:

InChI=1/C11H16O/c1-9(11(2,3)12)10-7-5-4-6-8-10/h4-9,12H,1-3H3/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.0211 kcal/mol

Physical Properties
Molecular Weight: 164.248 g/mol	logS: -2.07356	SlogP: 2.561	Reactive groups: 0

Topological Properties
Globularity: 0.259231	Sterimol/B1: 1.97996	Sterimol/B2: 2.63479	Sterimol/B3: 4.46416
Sterimol/B4: 5.59208	Sterimol/L: 11.0875

Surface and Volume Properties
Accessible surface: 371.261	Positive charged surface: 241.35	Negative charged surface: 129.911	Volume: 185.5
Hydrophobic surface: 288.844	Hydrophilic surface: 82.417

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.