MMsINC Database Search


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

MMsINC code: MMs02172101

Type: Neutral
Formula: C₂₀H₂₈O₂

SMILES:

O(C)c1cc(c2C3C(C4CCC(O)C4(CC3)C)CCc2c1)C

InChI:

InChI=1/C20H28O2/c1-12-10-14(22-3)11-13-4-5-15-16(19(12)13)8-9-20(2)17(15)6-7-18(20)21/h10-11,15-18,21H,4-9H2,1-3H3/t15-,16-,17-,18+,20+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=180.804 kcal/mol

Physical Properties
Molecular Weight: 300.442 g/mol	logS: -5.10464	SlogP: 4.22059	Reactive groups: 0

Topological Properties
Globularity: 0.0963506	Sterimol/B1: 2.0516	Sterimol/B2: 3.08159	Sterimol/B3: 4.35495
Sterimol/B4: 6.92085	Sterimol/L: 15.1001

Surface and Volume Properties
Accessible surface: 513.599	Positive charged surface: 390.796	Negative charged surface: 122.802	Volume: 309.625
Hydrophobic surface: 447.35	Hydrophilic surface: 66.249

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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.