PUBCHEM-ZINC05524081

MMsINC code: MMs03297011

• Type: Neutral
• Formula: C₂₁H₃₆O₅
• SMILES: OC1CC(=O)C(CCCCCCC(O)=O)C1\C=C\C(O)CCCCCC
• InChI: InChI=1/C21H36O5/c1-2-3-4-7-10-16(22)13-14-18-17(19(23)15-20(18)24)11-8-5-6-9-12-21(25)26/h13-14,16-18,20,22,24H,2-12,15H2,1H3,(H,25,26)/b14-13+/t16-,17+,18+,20+/m0/s1

Potential Energy
Epot(MMFF94)=28.1026 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 368.514 g/mol
• logS: -3.98317
• SlogP: 3.8652
• Reactive groups: 0

Topological Properties

• Globularity: 0.0249013
• Sterimol/B1: 3.2437
• Sterimol/B2: 3.28616
• Sterimol/B3: 3.48018
• Sterimol/B4: 9.05334
• Sterimol/L: 23.8865

Surface and Volume Properties

• Accessible surface: 744.349
• Positive charged surface: 560.35
• Negative charged surface: 183.999
• Volume: 388.5
• Hydrophobic surface: 497.174
• Hydrophilic surface: 247.175

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