PUBCHEM-ZINC06416281

MMsINC code: MMs03717363

• Type: Neutral
• Formula: C₂₁H₃₉NO₄
• SMILES: OC1CCC2C(CO)(C)C(O)CCC2(C)C1CC(=O)NC(C(C)(C)C)C
• InChI: InChI=1/C21H39NO4/c1-13(19(2,3)4)22-18(26)11-14-15(24)7-8-16-20(14,5)10-9-17(25)21(16,6)12-23/h13-17,23-25H,7-12H2,1-6H3,(H,22,26)/t13-,14+,15-,16-,17+,20-,21+/m1/s1

Potential Energy
Epot(MMFF94)=135.052 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 369.546 g/mol
• logS: -2.42421
• SlogP: 2.474
• Reactive groups: 0

Topological Properties

• Globularity: 0.0722327
• Sterimol/B1: 3.43675
• Sterimol/B2: 3.64489
• Sterimol/B3: 3.7965
• Sterimol/B4: 6.62262
• Sterimol/L: 17.6644

Surface and Volume Properties

• Accessible surface: 617.1
• Positive charged surface: 466.302
• Negative charged surface: 150.798
• Volume: 382.25
• Hydrophobic surface: 391.541
• Hydrophilic surface: 225.559

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1