NIH-ZINC04213520

MMsINC code: MMs02533661

• Type: Neutral
• Formula: C₂₆H₃₈O₆
• SMILES: O(C(=O)CCCC)C1(CCC2C3C(C4(C(=CC(=O)CC4)CC3)C)C(O)CC12C)C(=O)CO
• InChI: InChI=1/C26H38O6/c1-4-5-6-22(31)32-26(21(30)15-27)12-10-19-18-8-7-16-13-17(28)9-11-24(16,2)23(18)20(29)14-25(19,26)3/h13,18-20,23,27,29H,4-12,14-15H2,1-3H3/t18-,19-,20-,23+,24-,25-,26-/m0/s1

Potential Energy
Epot(MMFF94)=187.507 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 446.584 g/mol
• logS: -4.78505
• SlogP: 3.5227
• Reactive groups: 1

Topological Properties

• Globularity: 0.137389
• Sterimol/B1: 2.52181
• Sterimol/B2: 4.37415
• Sterimol/B3: 4.82904
• Sterimol/B4: 7.9838
• Sterimol/L: 18.983

Surface and Volume Properties

• Accessible surface: 685.928
• Positive charged surface: 479.924
• Negative charged surface: 206.004
• Volume: 432.5
• Hydrophobic surface: 488.5
• Hydrophilic surface: 197.428

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

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