ENAMINE-ZINC04979214

MMsINC code: MMs01571239

• Type: Neutral
• Formula: C₂₃H₂₆N₂O₄
• SMILES: O(C(C(=O)NC1CCCC1)C)C(=O)CNC(=O)c1ccc(cc1)-c1ccccc1
• InChI: InChI=1/C23H26N2O4/c1-16(22(27)25-20-9-5-6-10-20)29-21(26)15-24-23(28)19-13-11-18(12-14-19)17-7-3-2-4-8-17/h2-4,7-8,11-14,16,20H,5-6,9-10,15H2,1H3,(H,24,28)(H,25,27)/t16-/m0/s1

Potential Energy
Epot(MMFF94)=98.0667 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 394.471 g/mol
• logS: -5.82126
• SlogP: 3.0739
• Reactive groups: 1

Topological Properties

• Globularity: 0.0295358
• Sterimol/B1: 1.9741
• Sterimol/B2: 4.34029
• Sterimol/B3: 5.65592
• Sterimol/B4: 6.31006
• Sterimol/L: 23.5537

Surface and Volume Properties

• Accessible surface: 718.84
• Positive charged surface: 431.18
• Negative charged surface: 277.322
• Volume: 387.125
• Hydrophobic surface: 579.244
• Hydrophilic surface: 139.596

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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