PUBCHEM-ZINC05978181

MMsINC code: MMs03473521

• Type: Neutral
• Formula: C₂₀H₃₄O₅
• SMILES: O1C2C(CC1CCCCC(O)=O)C(\C=C\C(O)CCCCC)C(O)C2
• InChI: InChI=1/C20H34O5/c1-2-3-4-7-14(21)10-11-16-17-12-15(8-5-6-9-20(23)24)25-19(17)13-18(16)22/h10-11,14-19,21-22H,2-9,12-13H2,1H3,(H,23,24)/b11-10+/t14-,15+,16+,17+,18+,19+/m0/s1

Potential Energy
Epot(MMFF94)=58.6136 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 354.487 g/mol
• logS: -2.92566
• SlogP: 3.2833
• Reactive groups: 0

Topological Properties

• Globularity: 0.0300107
• Sterimol/B1: 2.80081
• Sterimol/B2: 2.85771
• Sterimol/B3: 4.43632
• Sterimol/B4: 5.93444
• Sterimol/L: 24.5725

Surface and Volume Properties

• Accessible surface: 700.46
• Positive charged surface: 536.032
• Negative charged surface: 164.428
• Volume: 366.5
• Hydrophobic surface: 475.368
• Hydrophilic surface: 225.092

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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