NCID-ZINC04916839

MMsINC code: MMs02415940

• Type: Neutral
• Formula: C₂₆H₃₈O₅
• SMILES: O(C(=O)C)C1CC2CCC3C4CCC(C(=O)\C=C\C(OC)=O)C4(CCC3C2(CC1)C)C
• InChI: InChI=1/C26H38O5/c1-16(27)31-18-11-13-25(2)17(15-18)5-6-19-20-7-8-22(23(28)9-10-24(29)30-4)26(20,3)14-12-21(19)25/h9-10,17-22H,5-8,11-15H2,1-4H3/b10-9+/t17-,18-,19+,20-,21+,22-,25-,26-/m1/s1

Potential Energy
Epot(MMFF94)=150.939 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 430.585 g/mol
• logS: -7.72865
• SlogP: 4.8753
• Reactive groups: 1

Topological Properties

• Globularity: 0.0767245
• Sterimol/B1: 2.7621
• Sterimol/B2: 3.35194
• Sterimol/B3: 5.04688
• Sterimol/B4: 7.77579
• Sterimol/L: 21.107

Surface and Volume Properties

• Accessible surface: 704.412
• Positive charged surface: 499.16
• Negative charged surface: 205.251
• Volume: 429
• Hydrophobic surface: 576.16
• Hydrophilic surface: 128.252

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

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