ASINEX-ZINC04726009

MMsINC code: MMs00366620

• Type: Neutral
• Formula: C₂₂H₂₉NO₄
• SMILES: O=C1C(C(OC)=O)C(C\C(=N\CCc2ccccc2)\C1C(=O)CCC)(C)C
• InChI: InChI=1/C22H29NO4/c1-5-9-17(24)18-16(23-13-12-15-10-7-6-8-11-15)14-22(2,3)19(20(18)25)21(26)27-4/h6-8,10-11,18-19H,5,9,12-14H2,1-4H3/b23-16-/t18-,19+/m0/s1

Potential Energy
Epot(MMFF94)=85.6493 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 371.477 g/mol
• logS: -4.41718
• SlogP: 3.44367
• Reactive groups: 1

Topological Properties

• Globularity: 0.209528
• Sterimol/B1: 2.39171
• Sterimol/B2: 4.02808
• Sterimol/B3: 5.53386
• Sterimol/B4: 10.3423
• Sterimol/L: 16.2897

Surface and Volume Properties

• Accessible surface: 656.995
• Positive charged surface: 442.663
• Negative charged surface: 214.332
• Volume: 375.375
• Hydrophobic surface: 539.474
• Hydrophilic surface: 117.521

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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