SIAL-ZINC05273719

MMsINC code: MMs03927147

• Type: Neutral
• Formula: C₂₁H₃₄O₅
• SMILES: O\1C2C(C/C/1=C\CCCC(OC)=O)C(\C=C\C(O)CCCCC)C(O)C2
• InChI: InChI=1/C21H34O5/c1-3-4-5-8-15(22)11-12-17-18-13-16(26-20(18)14-19(17)23)9-6-7-10-21(24)25-2/h9,11-12,15,17-20,22-23H,3-8,10,13-14H2,1-2H3/b12-11+,16-9-/t15-,17+,18+,19+,20-/m1/s1

Potential Energy
Epot(MMFF94)=50.3069 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 366.498 g/mol
• logS: -2.94611
• SlogP: 3.4969
• Reactive groups: 1

Topological Properties

• Globularity: 0.0616833
• Sterimol/B1: 2.7163
• Sterimol/B2: 3.25587
• Sterimol/B3: 5.33346
• Sterimol/B4: 8.56544
• Sterimol/L: 23.058

Surface and Volume Properties

• Accessible surface: 745.288
• Positive charged surface: 587.383
• Negative charged surface: 157.905
• Volume: 383.625
• Hydrophobic surface: 565.959
• Hydrophilic surface: 179.329

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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