NCID-ZINC04409256

MMsINC code: MMs02385347

• 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+/m0/s1

Potential Energy
Epot(MMFF94)=16.6458 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: 0.0475761
• Sterimol/B1: 2.40958
• Sterimol/B2: 3.78277
• Sterimol/B3: 4.38557
• Sterimol/B4: 7.5559
• Sterimol/L: 23.1353

Surface and Volume Properties

• Accessible surface: 704.369
• Positive charged surface: 522.732
• Negative charged surface: 181.637
• Volume: 374.75
• Hydrophobic surface: 478.382
• Hydrophilic surface: 225.987

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