MMsINC Database Search


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

MMsINC code: MMs03913059

Type: Neutral
Formula: C₁₆H₁₆O₂

SMILES:

OC1Cc2ccc(CC(O)c3ccc1cc3)cc2

InChI:

InChI=1/C16H16O2/c17-15-9-11-1-2-12(4-3-11)10-16(18)14-7-5-13(15)6-8-14/h1-8,15-18H,9-10H2/t15-,16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=249.775 kcal/mol

Physical Properties
Molecular Weight: 240.302 g/mol	logS: -2.94016	SlogP: 2.74314	Reactive groups: 0

Topological Properties
Globularity: 0.276373	Sterimol/B1: 2.27967	Sterimol/B2: 3.50436	Sterimol/B3: 4.03648
Sterimol/B4: 5.77127	Sterimol/L: 10.5161

Surface and Volume Properties
Accessible surface: 398.307	Positive charged surface: 265.712	Negative charged surface: 132.595	Volume: 226.125
Hydrophobic surface: 308.262	Hydrophilic surface: 90.045

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: no related molecules available.