PUBCHEM-ZINC05500979

MMsINC code: MMs03288523

• 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)=174.878 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: 0.272399
• Sterimol/B1: 3.70405
• Sterimol/B2: 5.74546
• Sterimol/B3: 5.89864
• Sterimol/B4: 8.38346
• Sterimol/L: 14.3653

Surface and Volume Properties

• Accessible surface: 657.127
• Positive charged surface: 422.417
• Negative charged surface: 234.71
• Volume: 434.375
• Hydrophobic surface: 460.143
• Hydrophilic surface: 196.984

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