ENAMINE-ZINC03418226

MMsINC code: MMs01430275

• Type: Neutral
• Formula: C₂₂H₂₅NO₃
• SMILES: O(C)c1ccc(cc1C(=O)CCC(=O)NC1CCCc2c1cccc2)C
• InChI: InChI=1/C22H25NO3/c1-15-10-12-21(26-2)18(14-15)20(24)11-13-22(25)23-19-9-5-7-16-6-3-4-8-17(16)19/h3-4,6,8,10,12,14,19H,5,7,9,11,13H2,1-2H3,(H,23,25)/t19-/m1/s1

Potential Energy
Epot(MMFF94)=84.8947 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 351.446 g/mol
• logS: -4.81926
• SlogP: 4.25579
• Reactive groups: 0

Topological Properties

• Globularity: 0.0690317
• Sterimol/B1: 2.22652
• Sterimol/B2: 2.37737
• Sterimol/B3: 5.8176
• Sterimol/B4: 8.21818
• Sterimol/L: 17.5487

Surface and Volume Properties

• Accessible surface: 651.501
• Positive charged surface: 448.721
• Negative charged surface: 202.78
• Volume: 354.875
• Hydrophobic surface: 585.342
• Hydrophilic surface: 66.159

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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