MMsINC Database Search


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

MMsINC code: MMs00446824

Type: Neutral
Formula: C₁₆H₁₆O₂

SMILES:

OC(=O)C(C(C)c1ccccc1)c1ccccc1

InChI:

InChI=1/C16H16O2/c1-12(13-8-4-2-5-9-13)15(16(17)18)14-10-6-3-7-11-14/h2-12,15H,1H3,(H,17,18)/t12-,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.842 kcal/mol

Physical Properties
Molecular Weight: 240.302 g/mol	logS: -3.6349	SlogP: 3.6585	Reactive groups: 0

Topological Properties
Globularity: 0.317046	Sterimol/B1: 2.16825	Sterimol/B2: 3.39476	Sterimol/B3: 4.11725
Sterimol/B4: 8.2677	Sterimol/L: 10.9558

Surface and Volume Properties
Accessible surface: 458.59	Positive charged surface: 273.347	Negative charged surface: 185.243	Volume: 246.875
Hydrophobic surface: 362.736	Hydrophilic surface: 95.854

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

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

MMs00446825
AURORAFEINCHEMIE-ZINC00409633