PUBCHEM-ZINC05412716

MMsINC code: MMs03260952

• Type: Neutral
• Formula: C₂₅H₃₈O₃
• SMILES: O(C(=O)\C(=C/C)\C)C1C23C(CCC(C2)C1=C)C1(C(CC3)C(C)(C)C(O)CC1)C
• InChI: InChI=1/C25H38O3/c1-7-15(2)22(27)28-21-16(3)17-8-9-19-24(6)12-11-20(26)23(4,5)18(24)10-13-25(19,21)14-17/h7,17-21,26H,3,8-14H2,1-2,4-6H3/b15-7-/t17-,18+,19-,20+,21+,24+,25-/m0/s1

Potential Energy
Epot(MMFF94)=154.446 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 386.576 g/mol
• logS: -5.46401
• SlogP: 5.4341
• Reactive groups: 0

Topological Properties

• Globularity: 0.22589
• Sterimol/B1: 2.00984
• Sterimol/B2: 2.47635
• Sterimol/B3: 6.27694
• Sterimol/B4: 8.37078
• Sterimol/L: 14.4103

Surface and Volume Properties

• Accessible surface: 611.511
• Positive charged surface: 426.006
• Negative charged surface: 185.505
• Volume: 400.5
• Hydrophobic surface: 479.505
• Hydrophilic surface: 132.006

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• 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: 1
• Oprea's lead like rule: 1