MMsINC Database Search


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

MMsINC code: MMs03376874

Type: Neutral
Formula: C₁₆H₂₀O₂

SMILES:

O1c2cc(O)ccc2C2=C(CCC(C2)C)C1(C)C

InChI:

InChI=1/C16H20O2/c1-10-4-7-14-13(8-10)12-6-5-11(17)9-15(12)18-16(14,2)3/h5-6,9-10,17H,4,7-8H2,1-3H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.9835 kcal/mol

Physical Properties
Molecular Weight: 244.334 g/mol	logS: -4.14692	SlogP: 4.1368	Reactive groups: 0

Topological Properties
Globularity: 0.100683	Sterimol/B1: 2.63672	Sterimol/B2: 3.12718	Sterimol/B3: 3.50386
Sterimol/B4: 7.58538	Sterimol/L: 13.1663

Surface and Volume Properties
Accessible surface: 465.249	Positive charged surface: 322.91	Negative charged surface: 142.339	Volume: 254.125
Hydrophobic surface: 350.458	Hydrophilic surface: 114.791

Pharmacophoric Properties
Hydrogen bond donors: 1	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.