PUBCHEM-ZINC05514859

MMsINC code: MMs03294271

• Type: Neutral
• Formula: C₂₁H₃₆O₅
• SMILES: OC1CC(=O)C(CCCCCCC(O)=O)C1\C=C/CC(O)(CCCC)C
• InChI: InChI=1/C21H36O5/c1-3-4-13-21(2,26)14-9-11-17-16(18(22)15-19(17)23)10-7-5-6-8-12-20(24)25/h9,11,16-17,19,23,26H,3-8,10,12-15H2,1-2H3,(H,24,25)/b11-9-/t16-,17+,19-,21+/m1/s1

Potential Energy
Epot(MMFF94)=71.8829 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 368.514 g/mol
• logS: -3.16186
• SlogP: 3.8652
• Reactive groups: 0

Topological Properties

• Globularity: 0.0359073
• Sterimol/B1: 3.30646
• Sterimol/B2: 3.74467
• Sterimol/B3: 3.98478
• Sterimol/B4: 6.15656
• Sterimol/L: 23.645

Surface and Volume Properties

• Accessible surface: 703.352
• Positive charged surface: 519.925
• Negative charged surface: 183.427
• Volume: 386.75
• Hydrophobic surface: 452.118
• Hydrophilic surface: 251.234

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