ENAMINE-ZINC03238805

MMsINC code: MMs01323502

• Type: Neutral
• Formula: C₂₂H₃₃NO₃
• SMILES: O(C(=O)C1CCC(CC1)C(C)(C)C)CC(=O)Nc1ccc(cc1)C(C)C
• InChI: InChI=1/C22H33NO3/c1-15(2)16-8-12-19(13-9-16)23-20(24)14-26-21(25)17-6-10-18(11-7-17)22(3,4)5/h8-9,12-13,15,17-18H,6-7,10-11,14H2,1-5H3,(H,23,24)/t17-,18-

Potential Energy
Epot(MMFF94)=94.7159 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 359.51 g/mol
• logS: -7.4149
• SlogP: 5.1442
• Reactive groups: 0

Topological Properties

• Globularity: 0.0292534
• Sterimol/B1: 2.76394
• Sterimol/B2: 3.88192
• Sterimol/B3: 4.36308
• Sterimol/B4: 4.98081
• Sterimol/L: 21.8469

Surface and Volume Properties

• Accessible surface: 679.462
• Positive charged surface: 475.632
• Negative charged surface: 203.83
• Volume: 380.25
• Hydrophobic surface: 515.951
• Hydrophilic surface: 163.511

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

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