PUBCHEM-ZINC03874793

MMsINC code: MMs03082572

• Type: Neutral
• Formula: C₂₁H₃₄O₅
• SMILES: O\1C2C(C/C/1=C/CCCCC(O)=O)C(\C=C/C(O)CCCCC)C(O)C2
• InChI: InChI=1/C21H34O5/c1-2-3-5-8-15(22)11-12-17-18-13-16(26-20(18)14-19(17)23)9-6-4-7-10-21(24)25/h9,11-12,15,17-20,22-23H,2-8,10,13-14H2,1H3,(H,24,25)/b12-11-,16-9+/t15-,17-,18+,19+,20+/m0/s1

Potential Energy
Epot(MMFF94)=83.1343 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 366.498 g/mol
• logS: -3.049
• SlogP: 3.7986
• Reactive groups: 0

Topological Properties

• Globularity: 0.119633
• Sterimol/B1: 2.01642
• Sterimol/B2: 2.60686
• Sterimol/B3: 5.52889
• Sterimol/B4: 12.7327
• Sterimol/L: 15.6495

Surface and Volume Properties

• Accessible surface: 703.291
• Positive charged surface: 520.29
• Negative charged surface: 183.002
• Volume: 376.875
• Hydrophobic surface: 458.542
• Hydrophilic surface: 244.749

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• 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