MAYBRIDGE-ZINC04343203

MMsINC code: MMs02169346

• 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)=197.213 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: 0.123831
• Sterimol/B1: 2.63193
• Sterimol/B2: 3.75841
• Sterimol/B3: 5.16258
• Sterimol/B4: 5.46777
• Sterimol/L: 17.9475

Surface and Volume Properties

• Accessible surface: 610.007
• Positive charged surface: 452.566
• Negative charged surface: 157.442
• Volume: 395.25
• Hydrophobic surface: 396.808
• Hydrophilic surface: 213.199

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