MMsINC Database Search


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

MMsINC code: MMs03374974

Type: Neutral
Formula: C₁₆H₂₀O₂

SMILES:

OC(CO)(C)c1cc2c(cc(cc2)C(C)C)cc1

InChI:

InChI=1/C16H20O2/c1-11(2)12-4-5-14-9-15(16(3,18)10-17)7-6-13(14)8-12/h4-9,11,17-18H,10H2,1-3H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.7148 kcal/mol

Physical Properties
Molecular Weight: 244.334 g/mol	logS: -4.66281	SlogP: 3.4745	Reactive groups: 0

Topological Properties
Globularity: 0.0709259	Sterimol/B1: 2.30738	Sterimol/B2: 4.02749	Sterimol/B3: 4.29319
Sterimol/B4: 4.8992	Sterimol/L: 15.2103

Surface and Volume Properties
Accessible surface: 494.601	Positive charged surface: 319.182	Negative charged surface: 164.347	Volume: 257.5
Hydrophobic surface: 352.892	Hydrophilic surface: 141.709

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