PUBCHEM-ZINC05858075

MMsINC code: MMs03420863

• 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)=124.847 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: 0.173569
• Sterimol/B1: 2.62685
• Sterimol/B2: 3.16321
• Sterimol/B3: 4.99732
• Sterimol/B4: 7.93731
• Sterimol/L: 14.7551

Surface and Volume Properties

• Accessible surface: 591.63
• Positive charged surface: 403.187
• Negative charged surface: 188.443
• Volume: 368.875
• Hydrophobic surface: 399.47
• Hydrophilic surface: 192.16

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