PUBCHEM-ZINC05977458

MMsINC code: MMs03472883

• Type: Neutral
• Formula: C₂₀H₃₂O₅
• SMILES: OC1CC(=O)C(CCCCCCC(O)=O)C1\C=C\C(O)C\C=C\CC
• InChI: InChI=1/C20H32O5/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/h3,6,12-13,15-17,19,21,23H,2,4-5,7-11,14H2,1H3,(H,24,25)/b6-3+,13-12+/t15-,16+,17+,19+/m0/s1

Potential Energy
Epot(MMFF94)=38.01 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 352.471 g/mol
• logS: -2.93053
• SlogP: 3.2511
• Reactive groups: 0

Topological Properties

• Globularity: 0.0361191
• Sterimol/B1: 2.20919
• Sterimol/B2: 2.74627
• Sterimol/B3: 5.01398
• Sterimol/B4: 8.60583
• Sterimol/L: 21.9192

Surface and Volume Properties

• Accessible surface: 711.524
• Positive charged surface: 514.232
• Negative charged surface: 197.292
• Volume: 367.625
• Hydrophobic surface: 449.432
• Hydrophilic surface: 262.092

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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