PUBCHEM-ZINC05276010

MMsINC code: MMs03230227

• Type: Neutral
• Formula: C₂₆H₄₃NO₄
• SMILES: OC1CC2CCC3C4CCC(C(CCC(=O)NCC(O)=O)C)C4(CCC3C2(CC1)C)C
• InChI: InChI=1/C26H43NO4/c1-16(4-9-23(29)27-15-24(30)31)20-7-8-21-19-6-5-17-14-18(28)10-12-25(17,2)22(19)11-13-26(20,21)3/h16-22,28H,4-15H2,1-3H3,(H,27,29)(H,30,31)/t16-,17+,18+,19-,20-,21+,22-,25+,26-/m1/s1

Potential Energy
Epot(MMFF94)=174.529 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 433.633 g/mol
• logS: -8.40798
• SlogP: 4.6233
• Reactive groups: 0

Topological Properties

• Globularity: 0.0478347
• Sterimol/B1: 2.04947
• Sterimol/B2: 3.12875
• Sterimol/B3: 4.39137
• Sterimol/B4: 6.52332
• Sterimol/L: 23.1471

Surface and Volume Properties

• Accessible surface: 702.73
• Positive charged surface: 517.902
• Negative charged surface: 184.828
• Volume: 438
• Hydrophobic surface: 452.793
• Hydrophilic surface: 249.937

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 9

Drug- and Lead-like Properties

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