PUBCHEM-ZINC05858041

MMsINC code: MMs03420845

• Type: Neutral
• Formula: C₂₂H₃₃NO₅
• SMILES: O1C23C1C(O)C(CC2(C1C(C2CCC(OC(=O)C)C2(CC1)C)CC3)C)C(=O)N
• InChI: InChI=1/C22H33NO5/c1-11(24)27-16-5-4-14-12-6-9-22-18(28-22)17(25)13(19(23)26)10-21(22,3)15(12)7-8-20(14,16)2/h12-18,25H,4-10H2,1-3H3,(H2,23,26)/t12-,13+,14+,15+,16+,17+,18-,20+,21-,22-/m1/s1

Potential Energy
Epot(MMFF94)=145.567 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 391.508 g/mol
• logS: -3.54989
• SlogP: 2.1644
• Reactive groups: 1

Topological Properties

• Globularity: 0.0936848
• Sterimol/B1: 2.92584
• Sterimol/B2: 3.31878
• Sterimol/B3: 3.91535
• Sterimol/B4: 6.29773
• Sterimol/L: 17.2764

Surface and Volume Properties

• Accessible surface: 597.227
• Positive charged surface: 423.214
• Negative charged surface: 174.013
• Volume: 372
• Hydrophobic surface: 404.118
• Hydrophilic surface: 193.109

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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