MMsINC Database Search


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

MMsINC code: MMs03374972

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.0354 kcal/mol

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

Topological Properties
Globularity: 0.070447	Sterimol/B1: 2.42227	Sterimol/B2: 3.9533	Sterimol/B3: 4.37024
Sterimol/B4: 4.78769	Sterimol/L: 15.219

Surface and Volume Properties
Accessible surface: 495.51	Positive charged surface: 318.935	Negative charged surface: 165.504	Volume: 256.25
Hydrophobic surface: 353.556	Hydrophilic surface: 141.954

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.