SIAL-ZINC04545837

MMsINC code: MMs03921943

• Type: Neutral
• Formula: C₂₆H₄₃NO₅
• SMILES: OC1CC2C(C3CCC(C(CCC(=O)NCC(O)=O)C)C13C)CCC1CC(O)CCC12C
• InChI: InChI=1/C26H43NO5/c1-15(4-9-23(30)27-14-24(31)32)19-7-8-20-18-6-5-16-12-17(28)10-11-25(16,2)21(18)13-22(29)26(19,20)3/h15-22,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16-,17-,18+,19-,20+,21+,22+,25+,26-/m0/s1

Potential Energy
Epot(MMFF94)=162.529 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 449.632 g/mol
• logS: -5.80952
• SlogP: 3.5941
• Reactive groups: 0

Topological Properties

• Globularity: 0.0686151
• Sterimol/B1: 2.17716
• Sterimol/B2: 4.20968
• Sterimol/B3: 4.55613
• Sterimol/B4: 6.55378
• Sterimol/L: 21.7166

Surface and Volume Properties

• Accessible surface: 700.043
• Positive charged surface: 512.135
• Negative charged surface: 187.908
• Volume: 444
• Hydrophobic surface: 419.346
• Hydrophilic surface: 280.697

Pharmacophoric Properties

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