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MMsINC code: MMs03202482

Type: Neutral
Formula: C₂₀H₂₈O₄

SMILES:

OC1C2=C(C(=O)C(=O)C(C(C)C)C2=O)C2(C(C1)C(CCC2)(C)C)C

InChI:

InChI=1/C20H28O4/c1-10(2)13-16(22)14-11(21)9-12-19(3,4)7-6-8-20(12,5)15(14)18(24)17(13)23/h10-13,21H,6-9H2,1-5H3/t11-,12+,13+,20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.588 kcal/mol

Physical Properties
Molecular Weight: 332.44 g/mol	logS: -6.10882	SlogP: 2.8733	Reactive groups: 1

Topological Properties
Globularity: 0.161097	Sterimol/B1: 3.049	Sterimol/B2: 3.52091	Sterimol/B3: 4.70427
Sterimol/B4: 5.91867	Sterimol/L: 13.8073

Surface and Volume Properties
Accessible surface: 516.22	Positive charged surface: 324.715	Negative charged surface: 191.506	Volume: 324
Hydrophobic surface: 315.776	Hydrophilic surface: 200.444

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 4

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs03202483
PUBCHEM-ZINC05114386