PUBCHEM-ZINC05972979

MMsINC code: MMs03468487

• Type: Neutral
• Formula: C₂₀H₃₀O₅
• SMILES: OC1CC(=O)C(\C=C\C(=O)CCCCC)C1C\C=C\CCCC(O)=O
• InChI: InChI=1/C20H30O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,16-18,22H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4+,13-12+/t16-,17-,18+/m1/s1

Potential Energy
Epot(MMFF94)=40.3974 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 350.455 g/mol
• logS: -3.46442
• SlogP: 3.4593
• Reactive groups: 1

Topological Properties

• Globularity: 0.0487213
• Sterimol/B1: 3.12771
• Sterimol/B2: 3.95916
• Sterimol/B3: 5.03171
• Sterimol/B4: 9.33821
• Sterimol/L: 18.7765

Surface and Volume Properties

• Accessible surface: 704.304
• Positive charged surface: 492.691
• Negative charged surface: 211.612
• Volume: 362.125
• Hydrophobic surface: 451.135
• Hydrophilic surface: 253.169

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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