ENAMINE-ZINC04979236

MMsINC code: MMs01571249

• Type: Neutral
• Formula: C₂₅H₃₀N₂O₄
• SMILES: O(C(=O)CNC(=O)c1ccc(cc1)-c1ccccc1)CC(=O)NC1CCCC(C)C1C
• InChI: InChI=1/C25H30N2O4/c1-17-7-6-10-22(18(17)2)27-23(28)16-31-24(29)15-26-25(30)21-13-11-20(12-14-21)19-8-4-3-5-9-19/h3-5,8-9,11-14,17-18,22H,6-7,10,15-16H2,1-2H3,(H,26,30)(H,27,28)/t17-,18-,22+/m1/s1

Potential Energy
Epot(MMFF94)=114.041 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 422.525 g/mol
• logS: -6.72626
• SlogP: 3.5675
• Reactive groups: 1

Topological Properties

• Globularity: 0.0122623
• Sterimol/B1: 2.47008
• Sterimol/B2: 3.7381
• Sterimol/B3: 4.82251
• Sterimol/B4: 6.15963
• Sterimol/L: 25.554

Surface and Volume Properties

• Accessible surface: 759.158
• Positive charged surface: 463.644
• Negative charged surface: 285.345
• Volume: 419.625
• Hydrophobic surface: 589.483
• Hydrophilic surface: 169.675

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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