SIAL-ZINC04546508

MMsINC code: MMs03922079

• Type: Neutral
• Formula: C₂₄H₄₀O₄
• SMILES: OC1C2CC(O)CCC2(C2C(C3CCC(C(CCC(O)=O)C)C3(CC2)C)C1)C
• InChI: InChI=1/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17-,18+,19+,20+,21+,23-,24-/m0/s1

Potential Energy
Epot(MMFF94)=148.048 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 392.58 g/mol
• logS: -6.5773
• SlogP: 4.4779
• Reactive groups: 0

Topological Properties

• Globularity: 0.105175
• Sterimol/B1: 2.34511
• Sterimol/B2: 4.38749
• Sterimol/B3: 4.43221
• Sterimol/B4: 7.2149
• Sterimol/L: 18.1111

Surface and Volume Properties

• Accessible surface: 616.767
• Positive charged surface: 452.002
• Negative charged surface: 164.765
• Volume: 398.75
• Hydrophobic surface: 380.817
• Hydrophilic surface: 235.95

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