NCID-ZINC05023923

MMsINC code: MMs02429453

• 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)=62.1558 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: 0.0410804
• Sterimol/B1: 3.23693
• Sterimol/B2: 3.32292
• Sterimol/B3: 4.87836
• Sterimol/B4: 8.0536
• Sterimol/L: 19.331

Surface and Volume Properties

• Accessible surface: 669.991
• Positive charged surface: 459.385
• Negative charged surface: 210.606
• Volume: 351.75
• Hydrophobic surface: 425.137
• Hydrophilic surface: 244.854

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