NIH-ZINC04521813

MMsINC code: MMs02536020

• 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+/m0/s1

Potential Energy
Epot(MMFF94)=39.5032 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: 0.0419066
• Sterimol/B1: 3.11401
• Sterimol/B2: 3.8934
• Sterimol/B3: 4.85041
• Sterimol/B4: 8.84371
• Sterimol/L: 19.704

Surface and Volume Properties

• Accessible surface: 690.378
• Positive charged surface: 482.017
• Negative charged surface: 208.361
• Volume: 354.125
• Hydrophobic surface: 449.738
• Hydrophilic surface: 240.64

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