PUBCHEM-ZINC06037775

MMsINC code: MMs03507847

• Type: Neutral
• Formula: C₂₅H₄₀O₅
• SMILES: O(C(COC(=O)C1C2(CC=C3C(CCCC3(C)C)C2(CCC1C)C)C)CO)C(=O)C
• InChI: InChI=1/C25H40O5/c1-16-9-12-24(5)20-8-7-11-23(3,4)19(20)10-13-25(24,6)21(16)22(28)29-15-18(14-26)30-17(2)27/h10,16,18,20-21,26H,7-9,11-15H2,1-6H3/t16-,18-,20+,21-,24-,25-/m0/s1

Potential Energy
Epot(MMFF94)=161.257 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 420.59 g/mol
• logS: -7.21086
• SlogP: 4.6687
• Reactive groups: 0

Topological Properties

• Globularity: 0.212134
• Sterimol/B1: 2.28886
• Sterimol/B2: 2.61227
• Sterimol/B3: 6.38525
• Sterimol/B4: 8.54519
• Sterimol/L: 14.782

Surface and Volume Properties

• Accessible surface: 646.546
• Positive charged surface: 467.819
• Negative charged surface: 178.727
• Volume: 426.5
• Hydrophobic surface: 495.855
• Hydrophilic surface: 150.691

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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