MMsINC Database Search


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

MMsINC code: MMs02175941

Type: Neutral
Formula: C₁₁H₁₆O

SMILES:

OC(CC)(C)c1ccc(cc1)C

InChI:

InChI=1/C11H16O/c1-4-11(3,12)10-7-5-9(2)6-8-10/h5-8,12H,4H2,1-3H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.8548 kcal/mol

Physical Properties
Molecular Weight: 164.248 g/mol	logS: -2.48601	SlogP: 2.92402	Reactive groups: 0

Topological Properties
Globularity: 0.105308	Sterimol/B1: 2.7192	Sterimol/B2: 3.03151	Sterimol/B3: 3.9401
Sterimol/B4: 4.43939	Sterimol/L: 11.8896

Surface and Volume Properties
Accessible surface: 378.974	Positive charged surface: 245.574	Negative charged surface: 133.4	Volume: 184.875
Hydrophobic surface: 307.228	Hydrophilic surface: 71.746

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.