PUBCHEM-ZINC05820336

MMsINC code: MMs03399337

• Type: Neutral
• Formula: C₂₀H₃₄O₄
• SMILES: O1C2CCC1C(COCCCCCC)C2C\C=C\CCCC(O)=O
• InChI: InChI=1/C20H34O4/c1-2-3-4-9-14-23-15-17-16(18-12-13-19(17)24-18)10-7-5-6-8-11-20(21)22/h5,7,16-19H,2-4,6,8-15H2,1H3,(H,21,22)/b7-5+/t16-,17+,18+,19-/m0/s1

Potential Energy
Epot(MMFF94)=51.283 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 338.488 g/mol
• logS: -4.09388
• SlogP: 4.5781
• Reactive groups: 0

Topological Properties

• Globularity: 0.0332239
• Sterimol/B1: 3.15016
• Sterimol/B2: 3.39725
• Sterimol/B3: 4.15312
• Sterimol/B4: 7.10087
• Sterimol/L: 23.1539

Surface and Volume Properties

• Accessible surface: 698.505
• Positive charged surface: 532.943
• Negative charged surface: 165.562
• Volume: 362.5
• Hydrophobic surface: 531.421
• Hydrophilic surface: 167.084

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• 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: 0