PUBCHEM-ZINC05973334

MMsINC code: MMs03468858

• Type: Neutral
• Formula: C₂₀H₃₂O₄
• SMILES: OC1CCC(\C=C\C(O)CCCCC)=C1C\C=C/CCCC(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/h4,7,12,14,17,19,21-22H,2-3,5-6,8-11,13,15H2,1H3,(H,23,24)/b7-4-,14-12+/t17-,19+/m1/s1

Potential Energy
Epot(MMFF94)=34.9047 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 336.472 g/mol
• logS: -3.81299
• SlogP: 4.1363
• Reactive groups: 0

Topological Properties

• Globularity: 0.0495486
• Sterimol/B1: 2.7932
• Sterimol/B2: 4.02993
• Sterimol/B3: 5.1648
• Sterimol/B4: 8.87945
• Sterimol/L: 19.8131

Surface and Volume Properties

• Accessible surface: 699.376
• Positive charged surface: 517.584
• Negative charged surface: 181.792
• Volume: 362.375
• Hydrophobic surface: 467.487
• Hydrophilic surface: 231.889

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• 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