NCID-ZINC04742491

MMsINC code: MMs02399103

• Type: Neutral
• Formula: C₂₆H₃₆O₄
• SMILES: O(C(=O)C)C1CC2CCC3C4CC5C(C4(C)C(=O)CC3C2(CC1)C)C(=O)C=C(C5)C
• InChI: InChI=1/C26H36O4/c1-14-9-16-11-21-19-6-5-17-12-18(30-15(2)27)7-8-25(17,3)20(19)13-23(29)26(21,4)24(16)22(28)10-14/h10,16-21,24H,5-9,11-13H2,1-4H3/t16-,17-,18-,19+,20-,21-,24+,25-,26+/m0/s1

Potential Energy
Epot(MMFF94)=162.448 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 412.57 g/mol
• logS: -5.79228
• SlogP: 4.9012
• Reactive groups: 1

Topological Properties

• Globularity: 0.0799778
• Sterimol/B1: 2.38444
• Sterimol/B2: 4.26566
• Sterimol/B3: 4.9511
• Sterimol/B4: 5.67847
• Sterimol/L: 19.4915

Surface and Volume Properties

• Accessible surface: 633.751
• Positive charged surface: 423.073
• Negative charged surface: 210.678
• Volume: 406.375
• Hydrophobic surface: 502.485
• Hydrophilic surface: 131.266

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 9

Drug- and Lead-like Properties

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