SIAL-ZINC05273611

MMsINC code: MMs03927059

• Type: Neutral
• Formula: C₂₀H₃₀O₄
• SMILES: O=C1C=CC(\C=C\C(O)CCCCC)C1C\C=C/CCCC(O)=O
• InChI: InChI=1/C20H30O4/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/h4,7,12-18,21H,2-3,5-6,8-11H2,1H3,(H,23,24)/b7-4-,14-12+/t16-,17-,18+/m1/s1

Potential Energy
Epot(MMFF94)=38.2623 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 334.456 g/mol
• logS: -3.75697
• SlogP: 4.0563
• Reactive groups: 1

Topological Properties

• Globularity: 0.0611753
• Sterimol/B1: 2.51255
• Sterimol/B2: 3.68599
• Sterimol/B3: 4.68642
• Sterimol/B4: 9.07116
• Sterimol/L: 20.2401

Surface and Volume Properties

• Accessible surface: 694.722
• Positive charged surface: 487.752
• Negative charged surface: 206.97
• Volume: 355.875
• Hydrophobic surface: 455.602
• Hydrophilic surface: 239.12

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1