MMsINC Database Search


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

MMsINC code: MMs02275952

Type: Neutral
Formula: C₂₀H₂₄O₂

SMILES:

O=C1C(=Cc2c(C1=O)c(CCC=C(C)C)c(cc2)C)C(C)C

InChI:

InChI=1/C20H24O2/c1-12(2)7-6-8-16-14(5)9-10-15-11-17(13(3)4)19(21)20(22)18(15)16/h7,9-11,13H,6,8H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.75 kcal/mol

Physical Properties
Molecular Weight: 296.41 g/mol	logS: -6.49845	SlogP: 4.69859	Reactive groups: 1

Topological Properties
Globularity: 0.0721794	Sterimol/B1: 2.80902	Sterimol/B2: 2.88251	Sterimol/B3: 4.20843
Sterimol/B4: 7.64997	Sterimol/L: 15.7255

Surface and Volume Properties
Accessible surface: 563.444	Positive charged surface: 354.535	Negative charged surface: 208.908	Volume: 315.875
Hydrophobic surface: 462.556	Hydrophilic surface: 100.888

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

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.