NCID-ZINC04409252

MMsINC code: MMs02385345

• Type: Neutral
• Formula: C₂₁H₃₄O₄
• SMILES: OC(=O)C1CC(C=CC1\C=C\CCCCCCCC(O)=O)CCCC
• InChI: InChI=1/C21H34O4/c1-2-3-11-17-14-15-18(19(16-17)21(24)25)12-9-7-5-4-6-8-10-13-20(22)23/h9,12,14-15,17-19H,2-8,10-11,13,16H2,1H3,(H,22,23)(H,24,25)/b12-9+/t17-,18-,19+/m1/s1

Potential Energy
Epot(MMFF94)=25.3482 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 350.499 g/mol
• logS: -5.68052
• SlogP: 5.4412
• Reactive groups: 0

Topological Properties

• Globularity: 0.0247545
• Sterimol/B1: 2.96254
• Sterimol/B2: 3.32063
• Sterimol/B3: 4.11161
• Sterimol/B4: 5.1627
• Sterimol/L: 25.3573

Surface and Volume Properties

• Accessible surface: 720.662
• Positive charged surface: 534.707
• Negative charged surface: 185.955
• Volume: 374.5
• Hydrophobic surface: 500.904
• Hydrophilic surface: 219.758

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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: 1
• Oprea's lead like rule: 0