PUBCHEM-ZINC00969289

MMsINC code: MMs02746327

• Type: Neutral
• Formula: C₂₅H₃₈O₃
• SMILES: O(C(=O)C)C1CCCC2=CCC3C4CC(C)C(C(=O)C)(C)C4(CCC3C12C)C
• InChI: InChI=1/C25H38O3/c1-15-14-21-19-11-10-18-8-7-9-22(28-17(3)27)24(18,5)20(19)12-13-23(21,4)25(15,6)16(2)26/h10,15,19-22H,7-9,11-14H2,1-6H3/t15-,19+,20+,21+,22+,23-,24+,25-/m0/s1

Potential Energy
Epot(MMFF94)=157.963 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 386.576 g/mol
• logS: -5.87642
• SlogP: 5.7222
• Reactive groups: 0

Topological Properties

• Globularity: 0.196711
• Sterimol/B1: 2.79516
• Sterimol/B2: 3.91991
• Sterimol/B3: 5.09097
• Sterimol/B4: 6.79527
• Sterimol/L: 15.504

Surface and Volume Properties

• Accessible surface: 592.866
• Positive charged surface: 406.1
• Negative charged surface: 186.766
• Volume: 399.625
• Hydrophobic surface: 483.811
• Hydrophilic surface: 109.055

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 2
• 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: 1
• Oprea's lead like rule: 1