PUBCHEM-ZINC05820773

MMsINC code: MMs03399751

• Type: Neutral
• Formula: C₂₀H₃₀O₄
• SMILES: O=C1C=CC(C\C=C\CCCC(O)=O)C1\C=C\C(O)CCCCC
• InChI: InChI=1/C20H30O4/c1-2-3-6-10-17(21)13-14-18-16(12-15-19(18)22)9-7-4-5-8-11-20(23)24/h4,7,12-18,21H,2-3,5-6,8-11H2,1H3,(H,23,24)/b7-4+,14-13+/t16-,17-,18+/m0/s1

Potential Energy
Epot(MMFF94)=32.9178 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 334.456 g/mol
• logS: -4.07042
• SlogP: 4.0563
• Reactive groups: 1

Topological Properties

• Globularity: 0.0364115
• Sterimol/B1: 3.13027
• Sterimol/B2: 3.62612
• Sterimol/B3: 4.63199
• Sterimol/B4: 8.17173
• Sterimol/L: 20.7823

Surface and Volume Properties

• Accessible surface: 696.806
• Positive charged surface: 480.158
• Negative charged surface: 216.649
• Volume: 356.75
• Hydrophobic surface: 456.018
• Hydrophilic surface: 240.788

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