MMsINC Database Search


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

MMsINC code: MMs00760140

Type: Neutral
Formula: C₂₂H₃₂O₂

SMILES:

OC1CC2=CCC3C4CC(C)=C(C(=O)C)C4(CCC3C2(CC1)C)C

InChI:

InChI=1/C22H32O2/c1-13-11-19-17-6-5-15-12-16(24)7-9-21(15,3)18(17)8-10-22(19,4)20(13)14(2)23/h5,16-19,24H,6-12H2,1-4H3/t16-,17-,18-,19-,21-,22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.125 kcal/mol

Physical Properties
Molecular Weight: 328.496 g/mol	logS: -5.41612	SlogP: 4.8255	Reactive groups: 1

Topological Properties
Globularity: 0.125155	Sterimol/B1: 2.20994	Sterimol/B2: 3.13731	Sterimol/B3: 4.5317
Sterimol/B4: 6.5771	Sterimol/L: 15.2945

Surface and Volume Properties
Accessible surface: 548.094	Positive charged surface: 381.417	Negative charged surface: 166.677	Volume: 346.875
Hydrophobic surface: 431.577	Hydrophilic surface: 116.517

Pharmacophoric Properties
Hydrogen bond donors: 1	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.