PUBCHEM-ZINC03589308

MMsINC code: MMs03017847

• Type: Neutral
• Formula: C₂₄H₄₀O₄
• SMILES: OC1C2C3CCC(C(CCC(O)=O)C)C3(CCC2C2(C(C1)CC(O)CC2)C)C
• InChI: InChI=1/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17+,18-,19+,20+,22-,23+,24+/m0/s1

Potential Energy
Epot(MMFF94)=158.637 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 392.58 g/mol
• logS: -6.26385
• SlogP: 4.4779
• Reactive groups: 0

Topological Properties

• Globularity: 0.104751
• Sterimol/B1: 3.69944
• Sterimol/B2: 3.80483
• Sterimol/B3: 4.34255
• Sterimol/B4: 7.00323
• Sterimol/L: 16.3944

Surface and Volume Properties

• Accessible surface: 606.059
• Positive charged surface: 442.798
• Negative charged surface: 163.261
• Volume: 395.75
• Hydrophobic surface: 376.02
• Hydrophilic surface: 230.039

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 10

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1