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MMsINC code: MMs03202506

Type: Neutral
Formula: C₂₁H₃₀O₅

SMILES:

OC1(C(=O)CC=C(C)C)C(CC=C(C)C)C(=O)C(C(=O)CC(C)C)=C1O

InChI:

InChI=1/C21H30O5/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/h7-8,14-15,25-26H,9-11H2,1-6H3/t15-,21+/m1/s1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.8011 kcal/mol

Physical Properties
Molecular Weight: 362.466 g/mol	logS: -4.73468	SlogP: 3.6254	Reactive groups: 1

Topological Properties
Globularity: 0.0917707	Sterimol/B1: 2.29145	Sterimol/B2: 2.54382	Sterimol/B3: 4.82921
Sterimol/B4: 9.94181	Sterimol/L: 17.282

Surface and Volume Properties
Accessible surface: 664.388	Positive charged surface: 441.636	Negative charged surface: 222.753	Volume: 372.25
Hydrophobic surface: 489.958	Hydrophilic surface: 174.43

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs03202508
PUBCHEM-ZINC05114398