MMsINC Database Search


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

MMsINC code: MMs03465289

Type: Neutral
Formula: C₁₆H₂₂O₃

SMILES:

OC1C2C(=C(CC)C3(CC3)C(=C)C2O)C(=O)C1(C)C

InChI:

InChI=1/C16H22O3/c1-5-9-10-11(14(19)15(3,4)13(10)18)12(17)8(2)16(9)6-7-16/h11-12,14,17,19H,2,5-7H2,1,3-4H3/t11-,12-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.0264 kcal/mol

Physical Properties
Molecular Weight: 262.349 g/mol	logS: -2.5336	SlogP: 1.9899	Reactive groups: 1

Topological Properties
Globularity: 0.16077	Sterimol/B1: 2.55099	Sterimol/B2: 2.79205	Sterimol/B3: 3.89097
Sterimol/B4: 8.01866	Sterimol/L: 11.6565

Surface and Volume Properties
Accessible surface: 459.691	Positive charged surface: 276.424	Negative charged surface: 183.267	Volume: 265.25
Hydrophobic surface: 241.555	Hydrophilic surface: 218.136

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.