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MMsINC code: MMs03202497

Type: Neutral
Formula: C₂₁H₃₂O₅

SMILES:

OC1(C(O)CC=C(C)C)C(CC=C(C)C)C(=O)C(C(=O)CC(C)C)C1=O

InChI:

InChI=1/C21H32O5/c1-12(2)7-9-15-19(24)18(16(22)11-14(5)6)20(25)21(15,26)17(23)10-8-13(3)4/h7-8,14-15,17-18,23,26H,9-11H2,1-6H3/t15-,17+,18+,21+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.9466 kcal/mol

Physical Properties
Molecular Weight: 364.482 g/mol	logS: -4.09913	SlogP: 2.7904	Reactive groups: 1

Topological Properties
Globularity: 0.0925268	Sterimol/B1: 2.09982	Sterimol/B2: 3.1545	Sterimol/B3: 4.38408
Sterimol/B4: 10.7476	Sterimol/L: 15.5821

Surface and Volume Properties
Accessible surface: 648.857	Positive charged surface: 430.481	Negative charged surface: 218.376	Volume: 374.25
Hydrophobic surface: 477.595	Hydrophilic surface: 171.262

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

MMs03202499
PUBCHEM-ZINC05114395