MMsINC Database Search


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

MMsINC code: MMs02314883

Type: Neutral
Formula: C₁₆H₁₈O

SMILES:

Oc1ccc(cc1C(C)(C)c1ccccc1)C

InChI:

InChI=1/C16H18O/c1-12-9-10-15(17)14(11-12)16(2,3)13-7-5-4-6-8-13/h4-11,17H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.0833 kcal/mol

Physical Properties
Molecular Weight: 226.319 g/mol	logS: -4.33022	SlogP: 4.02652	Reactive groups: 0

Topological Properties
Globularity: 0.197937	Sterimol/B1: 2.36633	Sterimol/B2: 4.03973	Sterimol/B3: 4.70607
Sterimol/B4: 5.10966	Sterimol/L: 12.7524

Surface and Volume Properties
Accessible surface: 447.777	Positive charged surface: 265.2	Negative charged surface: 182.577	Volume: 243.25
Hydrophobic surface: 392.518	Hydrophilic surface: 55.259

Pharmacophoric Properties
Hydrogen bond donors: 1	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.