PUBCHEM-ZINC05276009

MMsINC code: MMs03230225

• 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)=201.219 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: 0.0724681
• Sterimol/B1: 3.31251
• Sterimol/B2: 4.50753
• Sterimol/B3: 5.11829
• Sterimol/B4: 5.3459
• Sterimol/L: 21.4236

Surface and Volume Properties

• Accessible surface: 696.877
• Positive charged surface: 506.386
• Negative charged surface: 190.491
• Volume: 438
• Hydrophobic surface: 444.492
• Hydrophilic surface: 252.385

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