ENAMINE-ZINC04564553

MMsINC code: MMs01548208

• Type: Neutral
• Formula: C₂₀H₂₆N₂O₄
• SMILES: O(CC(=O)NC1CCCCC1C)C(=O)/C(/NC(=O)C)=C\c1ccccc1
• InChI: InChI=1/C20H26N2O4/c1-14-8-6-7-11-17(14)22-19(24)13-26-20(25)18(21-15(2)23)12-16-9-4-3-5-10-16/h3-5,9-10,12,14,17H,6-8,11,13H2,1-2H3,(H,21,23)(H,22,24)/b18-12-/t14-,17-/m1/s1

Potential Energy
Epot(MMFF94)=100.274 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 358.438 g/mol
• logS: -4.36339
• SlogP: 2.4017
• Reactive groups: 0

Topological Properties

• Globularity: 0.0464592
• Sterimol/B1: 2.03592
• Sterimol/B2: 3.35592
• Sterimol/B3: 5.88732
• Sterimol/B4: 6.06251
• Sterimol/L: 19.6271

Surface and Volume Properties

• Accessible surface: 654.845
• Positive charged surface: 422.639
• Negative charged surface: 232.206
• Volume: 355.75
• Hydrophobic surface: 530.731
• Hydrophilic surface: 124.114

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• 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