MICROSOURCE-ZINC03977878

MMsINC code: MMs02188472

• 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-/m1/s1

Potential Energy
Epot(MMFF94)=169.393 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: 0.194466
• Sterimol/B1: 2.64418
• Sterimol/B2: 4.84185
• Sterimol/B3: 5.08322
• Sterimol/B4: 6.9293
• Sterimol/L: 16.681

Surface and Volume Properties

• Accessible surface: 603.636
• Positive charged surface: 450.098
• Negative charged surface: 153.538
• Volume: 395
• Hydrophobic surface: 394.063
• Hydrophilic surface: 209.573

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