PUBCHEM-ZINC05820504

MMsINC code: MMs03399489

• Type: Neutral
• Formula: C₂₂H₃₈O₅
• SMILES: OC1CC(=O)C(CCCCCCC(O)=O)C1\C=C/C(O)(CCCCCC)C
• InChI: InChI=1/C22H38O5/c1-3-4-5-10-14-22(2,27)15-13-18-17(19(23)16-20(18)24)11-8-6-7-9-12-21(25)26/h13,15,17-18,20,24,27H,3-12,14,16H2,1-2H3,(H,25,26)/b15-13-/t17-,18+,20-,22+/m1/s1

Potential Energy
Epot(MMFF94)=106.412 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 382.541 g/mol
• logS: -4.31038
• SlogP: 4.2553
• Reactive groups: 0

Topological Properties

• Globularity: 0.10712
• Sterimol/B1: 2.50766
• Sterimol/B2: 4.05903
• Sterimol/B3: 5.92688
• Sterimol/B4: 10.1734
• Sterimol/L: 19.9286

Surface and Volume Properties

• Accessible surface: 728.329
• Positive charged surface: 535.573
• Negative charged surface: 192.756
• Volume: 400.875
• Hydrophobic surface: 468.051
• Hydrophilic surface: 260.278

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