PUBCHEM-ZINC06036230

MMsINC code: MMs03506042

• Type: Neutral
• Formula: C₂₅H₄₂O₄
• SMILES: OC1(C2CC(O)CCC2(C2C(C3CCC(C(CCC(O)=O)C)C3(CC2)C)C1)C)C
• InChI: InChI=1/C25H42O4/c1-15(5-8-22(27)28)18-6-7-19-17-14-25(4,29)21-13-16(26)9-11-24(21,3)20(17)10-12-23(18,19)2/h15-21,26,29H,5-14H2,1-4H3,(H,27,28)/t15-,16-,17+,18-,19+,20+,21-,23-,24-,25+/m1/s1

Potential Energy
Epot(MMFF94)=155.633 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 406.607 g/mol
• logS: -6.90451
• SlogP: 4.868
• Reactive groups: 0

Topological Properties

• Globularity: 0.114673
• Sterimol/B1: 3.05063
• Sterimol/B2: 3.67167
• Sterimol/B3: 4.97079
• Sterimol/B4: 6.93637
• Sterimol/L: 18.1196

Surface and Volume Properties

• Accessible surface: 628.588
• Positive charged surface: 454.449
• Negative charged surface: 174.139
• Volume: 413.375
• Hydrophobic surface: 391.617
• Hydrophilic surface: 236.971

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 10

Drug- and Lead-like Properties

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