PUBCHEM-ZINC05820090

MMsINC code: MMs03399106

• Type: Neutral
• Formula: C₂₀H₃₀O₅
• SMILES: O\1C2C(C/C/1=C\CCCC(O)=O)C(\C=C\C(=O)CCCCC)C(O)C2
• InChI: InChI=1/C20H30O5/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/h8,10-11,16-19,22H,2-7,9,12-13H2,1H3,(H,23,24)/b11-10+,15-8-/t16-,17-,18-,19+/m1/s1

Potential Energy
Epot(MMFF94)=43.3604 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 350.455 g/mol
• logS: -2.74782
• SlogP: 3.6167
• Reactive groups: 1

Topological Properties

• Globularity: 0.0291195
• Sterimol/B1: 2.51383
• Sterimol/B2: 3.4975
• Sterimol/B3: 3.8708
• Sterimol/B4: 6.85447
• Sterimol/L: 23.989

Surface and Volume Properties

• Accessible surface: 695.683
• Positive charged surface: 509.355
• Negative charged surface: 186.328
• Volume: 357.5
• Hydrophobic surface: 477.819
• Hydrophilic surface: 217.864

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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