IBS-ZINC04074016

MMsINC code: MMs01878545

• Type: Neutral
• Formula: C₂₆H₄₂O₃
• SMILES: OC12CC(O)CCC1(C1C(C3CC4CCCCC4(C(=O)C)C3(CC1)C)CC2C)C
• InChI: InChI=1/C26H42O3/c1-16-13-20-21(24(4)11-8-19(28)15-26(16,24)29)9-12-23(3)22(20)14-18-7-5-6-10-25(18,23)17(2)27/h16,18-22,28-29H,5-15H2,1-4H3/t16-,18+,19-,20+,21-,22+,23-,24+,25-,26-/m0/s1

Potential Energy
Epot(MMFF94)=176.765 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 402.619 g/mol
• logS: -6.20499
• SlogP: 5.1264
• Reactive groups: 0

Topological Properties

• Globularity: 0.174297
• Sterimol/B1: 2.45384
• Sterimol/B2: 3.9507
• Sterimol/B3: 5.20131
• Sterimol/B4: 7.4924
• Sterimol/L: 15.677

Surface and Volume Properties

• Accessible surface: 595.46
• Positive charged surface: 430.483
• Negative charged surface: 164.977
• Volume: 411.5
• Hydrophobic surface: 456.362
• Hydrophilic surface: 139.098

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• 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: 1
• Oprea's lead like rule: 0