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MMsINC code: MMs00848179

Type: Neutral
Formula: C₁₇H₂₄O₅

SMILES:

O1C2C(CCC3(C)C2(O)C(CCC3OC(=O)C)=C)C(C)C1=O

InChI:

InChI=1/C17H24O5/c1-9-5-6-13(21-11(3)18)16(4)8-7-12-10(2)15(19)22-14(12)17(9,16)20/h10,12-14,20H,1,5-8H2,2-4H3/t10-,12-,13-,14+,16-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.448 kcal/mol

Physical Properties
Molecular Weight: 308.374 g/mol	logS: -2.08939	SlogP: 1.977	Reactive groups: 0

Topological Properties
Globularity: 0.396874	Sterimol/B1: 4.35419	Sterimol/B2: 4.54004	Sterimol/B3: 4.60808
Sterimol/B4: 6.53982	Sterimol/L: 11.6104

Surface and Volume Properties
Accessible surface: 488.959	Positive charged surface: 306.3	Negative charged surface: 182.659	Volume: 293.5
Hydrophobic surface: 324.982	Hydrophilic surface: 163.977

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

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Ions/Tautomers related molecules: no related molecules available.