PUBCHEM-ZINC05820818

MMsINC code: MMs03399831

• Type: Neutral
• Formula: C₂₁H₃₄O₄
• SMILES: OC1CC2C(CC(=C2)CCCCC(O)=O)C1\C=C/C(O)CCCCC
• InChI: InChI=1/C21H34O4/c1-2-3-4-8-17(22)10-11-18-19-13-15(7-5-6-9-21(24)25)12-16(19)14-20(18)23/h10-12,16-20,22-23H,2-9,13-14H2,1H3,(H,24,25)/b11-10-/t16-,17+,18+,19+,20-/m1/s1

Potential Energy
Epot(MMFF94)=86.0086 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 350.499 g/mol
• logS: -3.35556
• SlogP: 4.0721
• Reactive groups: 0

Topological Properties

• Globularity: 0.0586913
• Sterimol/B1: 2.12987
• Sterimol/B2: 3.51696
• Sterimol/B3: 4.25838
• Sterimol/B4: 10.7534
• Sterimol/L: 18.2137

Surface and Volume Properties

• Accessible surface: 698.883
• Positive charged surface: 531.543
• Negative charged surface: 167.34
• Volume: 370.875
• Hydrophobic surface: 476.154
• Hydrophilic surface: 222.729

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1