ENAMINE-ZINC03377041

MMsINC code: MMs01404651

• Type: Neutral
• Formula: C₂₃H₂₆N₂O₅
• SMILES: O(C)c1cc(ccc1OC)CNC(=O)COC(=O)CCCc1c2c([nH]c1)cccc2
• InChI: InChI=1/C23H26N2O5/c1-28-20-11-10-16(12-21(20)29-2)13-25-22(26)15-30-23(27)9-5-6-17-14-24-19-8-4-3-7-18(17)19/h3-4,7-8,10-12,14,24H,5-6,9,13,15H2,1-2H3,(H,25,26)

Potential Energy
Epot(MMFF94)=83.1881 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 410.47 g/mol
• logS: -4.2429
• SlogP: 3.63377
• Reactive groups: 1

Topological Properties

• Globularity: 0.0382658
• Sterimol/B1: 2.16947
• Sterimol/B2: 3.57842
• Sterimol/B3: 6.33005
• Sterimol/B4: 6.68033
• Sterimol/L: 23.3391

Surface and Volume Properties

• Accessible surface: 771.394
• Positive charged surface: 543.27
• Negative charged surface: 223.274
• Volume: 401.125
• Hydrophobic surface: 607.242
• Hydrophilic surface: 164.152

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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