PUBCHEM-ZINC06037774

MMsINC code: MMs03507846

• 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)=166.719 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: 0.173559
• Sterimol/B1: 2.37995
• Sterimol/B2: 4.0543
• Sterimol/B3: 5.95107
• Sterimol/B4: 6.51944
• Sterimol/L: 16.8066

Surface and Volume Properties

• Accessible surface: 654.04
• Positive charged surface: 481.004
• Negative charged surface: 173.036
• Volume: 426
• Hydrophobic surface: 506.085
• Hydrophilic surface: 147.955

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