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MMsINC code: MMs03375112

Type: Neutral
Formula: C₁₇H₂₈O₃

SMILES:

O1C(CC)(C)C1CC\C(=C\CC\C(=C/C(O)=O)\C)\CC

InChI:

InChI=1/C17H28O3/c1-5-14(9-7-8-13(3)12-16(18)19)10-11-15-17(4,6-2)20-15/h9,12,15H,5-8,10-11H2,1-4H3,(H,18,19)/b13-12+,14-9-/t15-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.9189 kcal/mol

Physical Properties
Molecular Weight: 280.408 g/mol	logS: -4.02304	SlogP: 4.4816	Reactive groups: 1

Topological Properties
Globularity: 0.120093	Sterimol/B1: 2.49916	Sterimol/B2: 2.7394	Sterimol/B3: 4.62139
Sterimol/B4: 10.7317	Sterimol/L: 14.7565

Surface and Volume Properties
Accessible surface: 596.253	Positive charged surface: 396.148	Negative charged surface: 200.105	Volume: 308.5
Hydrophobic surface: 429.102	Hydrophilic surface: 167.151

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs03375113
PUBCHEM-ZINC05761769