PUBCHEM-ZINC05858101

MMsINC code: MMs03420883

• Type: Neutral
• Formula: C₂₂H₃₃NO₄
• SMILES: O(C(=O)C)C1CCC2C3C(CCC12C)C1(CC(C(=O)N)C(=O)CC1CC3)C
• InChI: InChI=1/C22H33NO4/c1-12(24)27-19-7-6-16-14-5-4-13-10-18(25)15(20(23)26)11-22(13,3)17(14)8-9-21(16,19)2/h13-17,19H,4-11H2,1-3H3,(H2,23,26)/t13-,14+,15+,16+,17-,19-,21-,22-/m0/s1

Potential Energy
Epot(MMFF94)=113.616 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 375.509 g/mol
• logS: -5.3178
• SlogP: 3.2413
• Reactive groups: 0

Topological Properties

• Globularity: 0.118505
• Sterimol/B1: 2.51854
• Sterimol/B2: 3.25909
• Sterimol/B3: 4.87245
• Sterimol/B4: 7.19941
• Sterimol/L: 16.5053

Surface and Volume Properties

• Accessible surface: 586.271
• Positive charged surface: 397.116
• Negative charged surface: 189.155
• Volume: 366.375
• Hydrophobic surface: 396.348
• Hydrophilic surface: 189.923

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• 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