MMsINC Database Search


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

MMsINC code: MMs02215299

Type: Neutral
Formula: C₁₆H₁₈O₂

SMILES:

Oc1ccc(cc1)C(CC)(C)c1ccc(O)cc1

InChI:

InChI=1/C16H18O2/c1-3-16(2,12-4-8-14(17)9-5-12)13-6-10-15(18)11-7-13/h4-11,17-18H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.8607 kcal/mol

Physical Properties
Molecular Weight: 242.318 g/mol	logS: -4.32302	SlogP: 3.8138	Reactive groups: 0

Topological Properties
Globularity: 0.241683	Sterimol/B1: 2.17654	Sterimol/B2: 2.8927	Sterimol/B3: 4.66456
Sterimol/B4: 7.32221	Sterimol/L: 12.9627

Surface and Volume Properties
Accessible surface: 461.291	Positive charged surface: 289.31	Negative charged surface: 171.981	Volume: 251.75
Hydrophobic surface: 324.827	Hydrophilic surface: 136.464

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.