PUBCHEM-ZINC05500977

MMsINC code: MMs03288518

• Type: Neutral
• Formula: C₂₆H₃₈O₅
• SMILES: OC1(CCC(C(C)=C)C1CC1C(=O)C(CC=C(C)C)(C)C(=O)C(C(=O)C(C)C)C1=O)C
• InChI: InChI=1/C26H38O5/c1-14(2)9-11-25(7)23(29)18(22(28)20(24(25)30)21(27)16(5)6)13-19-17(15(3)4)10-12-26(19,8)31/h9,16-20,31H,3,10-13H2,1-2,4-8H3/t17-,18-,19-,20-,25+,26+/m0/s1

Potential Energy
Epot(MMFF94)=117.779 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 430.585 g/mol
• logS: -4.7779
• SlogP: 4.2708
• Reactive groups: 0

Topological Properties

• Globularity: 0.192527
• Sterimol/B1: 2.05611
• Sterimol/B2: 4.31679
• Sterimol/B3: 6.03772
• Sterimol/B4: 10.5223
• Sterimol/L: 15.9256

Surface and Volume Properties

• Accessible surface: 676.888
• Positive charged surface: 441.052
• Negative charged surface: 235.836
• Volume: 439.25
• Hydrophobic surface: 480.866
• Hydrophilic surface: 196.022

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 5
• 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