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MMsINC code: MMs02525978

Type: Neutral
Formula: C₂₀H₃₂O₄

SMILES:

O=C1CCC(\C=C\C(O)CCCCC)=C1CCCCCCC(O)=O

InChI:

InChI=1/C20H32O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h12,14,17,21H,2-11,13,15H2,1H3,(H,23,24)/b14-12+/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.4498 kcal/mol

Physical Properties
Molecular Weight: 336.472 g/mol	logS: -4.2446	SlogP: 4.5685	Reactive groups: 1

Topological Properties
Globularity: 0.0328339	Sterimol/B1: 2.93446	Sterimol/B2: 3.69946	Sterimol/B3: 3.94592
Sterimol/B4: 9.46139	Sterimol/L: 20.5678

Surface and Volume Properties
Accessible surface: 697.021	Positive charged surface: 501.278	Negative charged surface: 195.743	Volume: 361.125
Hydrophobic surface: 493.521	Hydrophilic surface: 203.5

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

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Ions/Tautomers related molecules

MMs02525980
NIH-ZINC03874778