PUBCHEM-ZINC05229146

MMsINC code: MMs03226006

• 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)=161.41 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: 0.214431
• Sterimol/B1: 2.37521
• Sterimol/B2: 2.77728
• Sterimol/B3: 5.5445
• Sterimol/B4: 7.31058
• Sterimol/L: 13.2556

Surface and Volume Properties

• Accessible surface: 522.85
• Positive charged surface: 349.662
• Negative charged surface: 173.188
• Volume: 335.875
• Hydrophobic surface: 385.342
• Hydrophilic surface: 137.508

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