MMsINC Database Search


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

MMsINC code: MMs03147520

Type: Neutral
Formula: C₂₀H₂₈O₂

SMILES:

O=C1CCC2C3C(C4CCC(C(=O)C)C4(CC3)C)CCC2=C1

InChI:

InChI=1/C20H28O2/c1-12(21)18-7-8-19-17-5-3-13-11-14(22)4-6-15(13)16(17)9-10-20(18,19)2/h11,15-19H,3-10H2,1-2H3/t15-,16+,17+,18-,19-,20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1434 kcal/mol

Physical Properties
Molecular Weight: 300.442 g/mol	logS: -5.50038	SlogP: 4.3334	Reactive groups: 1

Topological Properties
Globularity: 0.129812	Sterimol/B1: 2.156	Sterimol/B2: 2.59468	Sterimol/B3: 5.12902
Sterimol/B4: 6.59881	Sterimol/L: 14.4863

Surface and Volume Properties
Accessible surface: 509.677	Positive charged surface: 344.164	Negative charged surface: 165.513	Volume: 310
Hydrophobic surface: 419.24	Hydrophilic surface: 90.437

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 6

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.