PUBCHEM-ZINC05513456

MMsINC code: MMs03293314

• Type: Neutral
• Formula: C₂₁H₃₄O₅
• SMILES: OC1CC(=O)C(C\C=C\CCCC(O)=O)C1\C=C\C(O)(CCCCC)C
• InChI: InChI=1/C21H34O5/c1-3-4-9-13-21(2,26)14-12-17-16(18(22)15-19(17)23)10-7-5-6-8-11-20(24)25/h5,7,12,14,16-17,19,23,26H,3-4,6,8-11,13,15H2,1-2H3,(H,24,25)/b7-5+,14-12+/t16-,17-,19-,21+/m0/s1

Potential Energy
Epot(MMFF94)=42.3972 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 366.498 g/mol
• logS: -3.25774
• SlogP: 3.6412
• Reactive groups: 0

Topological Properties

• Globularity: 0.0249443
• Sterimol/B1: 3.20221
• Sterimol/B2: 3.56848
• Sterimol/B3: 3.88114
• Sterimol/B4: 6.07918
• Sterimol/L: 24.0563

Surface and Volume Properties

• Accessible surface: 719.106
• Positive charged surface: 520.361
• Negative charged surface: 198.745
• Volume: 384.5
• Hydrophobic surface: 454.333
• Hydrophilic surface: 264.773

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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