MICROSOURCE-ZINC03978357

MMsINC code: MMs02189010

• Type: Neutral
• Formula: C₂₄H₄₀O₄
• SMILES: OC1CC2C(C3CCC(C(CCC(O)=O)C)C13C)CCC1CC(O)CCC12C
• InChI: InChI=1/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17-,18-,19-,20-,21+,23+,24-/m1/s1

Potential Energy
Epot(MMFF94)=180.129 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 392.58 g/mol
• logS: -5.63695
• SlogP: 4.4779
• Reactive groups: 0

Topological Properties

• Globularity: 0.185759
• Sterimol/B1: 2.58005
• Sterimol/B2: 3.91598
• Sterimol/B3: 5.91237
• Sterimol/B4: 6.1505
• Sterimol/L: 16.6749

Surface and Volume Properties

• Accessible surface: 602.924
• Positive charged surface: 450.647
• Negative charged surface: 152.278
• Volume: 396
• Hydrophobic surface: 400.107
• Hydrophilic surface: 202.817

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• 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