PUBCHEM-ZINC05820097

MMsINC code: MMs03399115

• Type: Neutral
• Formula: C₂₀H₃₂O₅
• SMILES: OC1CC(=O)C(CCC(=O)CCCCC)C1C\C=C\CCCC(O)=O
• 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/h4,7,16-18,22H,2-3,5-6,8-14H2,1H3,(H,24,25)/b7-4+/t16-,17-,18+/m1/s1

Potential Energy
Epot(MMFF94)=28.0052 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 352.471 g/mol
• logS: -3.04229
• SlogP: 3.6833
• Reactive groups: 1

Topological Properties

• Globularity: 0.0379303
• Sterimol/B1: 3.32831
• Sterimol/B2: 4.0023
• Sterimol/B3: 4.39478
• Sterimol/B4: 8.46643
• Sterimol/L: 20.59

Surface and Volume Properties

• Accessible surface: 705.73
• Positive charged surface: 510.359
• Negative charged surface: 195.371
• Volume: 365.375
• Hydrophobic surface: 465.376
• Hydrophilic surface: 240.354

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