PUBCHEM-ZINC05228800

MMsINC code: MMs03225928

• Type: Neutral
• Formula: C₂₁H₃₀O₄
• SMILES: OC1CC2C(C3CCC(C(=O)C)C13C)C(=O)CC1CCCC(=O)C12C
• InChI: InChI=1/C21H30O4/c1-11(22)13-7-8-14-19-15(10-18(25)21(13,14)3)20(2)12(9-16(19)23)5-4-6-17(20)24/h12-15,18-19,25H,4-10H2,1-3H3/t12-,13+,14-,15-,18-,19-,20+,21-/m1/s1

Potential Energy
Epot(MMFF94)=210.872 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 346.467 g/mol
• logS: -2.36266
• SlogP: 2.9532
• Reactive groups: 0

Topological Properties

• Globularity: 0.272901
• Sterimol/B1: 1.97722
• Sterimol/B2: 2.87961
• Sterimol/B3: 5.72484
• Sterimol/B4: 8.06221
• Sterimol/L: 12.4721

Surface and Volume Properties

• Accessible surface: 501.593
• Positive charged surface: 350.355
• Negative charged surface: 151.238
• Volume: 333.125
• Hydrophobic surface: 384.408
• Hydrophilic surface: 117.185

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 4
• 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