PUBCHEM-ZINC05178822

MMsINC code: MMs03221045

• Type: Neutral
• Formula: C₂₄H₃₆O₄
• SMILES: O(C(=O)C)C1CC2=CCC3C4CC(C)C(O)(C(=O)C)C4(CCC3C2(CC1)C)C
• InChI: InChI=1/C24H36O4/c1-14-12-21-19-7-6-17-13-18(28-16(3)26)8-10-22(17,4)20(19)9-11-23(21,5)24(14,27)15(2)25/h6,14,18-21,27H,7-13H2,1-5H3/t14-,18+,19+,20+,21+,22-,23-,24+/m0/s1

Potential Energy
Epot(MMFF94)=151.989 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 388.548 g/mol
• logS: -4.77528
• SlogP: 4.447
• Reactive groups: 0

Topological Properties

• Globularity: 0.224212
• Sterimol/B1: 2.5663
• Sterimol/B2: 4.73633
• Sterimol/B3: 6.01216
• Sterimol/B4: 6.05757
• Sterimol/L: 13.9046

Surface and Volume Properties

• Accessible surface: 598.718
• Positive charged surface: 419.307
• Negative charged surface: 179.41
• Volume: 389.375
• Hydrophobic surface: 472.077
• Hydrophilic surface: 126.641

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

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