ENAMINE-ZINC04922276

MMsINC code: MMs01564472

• Type: Neutral
• Formula: C₂₄H₂₈N₂O₅
• SMILES: O(c1ccc(cc1)C(=O)NCC(OCC(=O)NC1CCCCCC1)=O)c1ccccc1
• InChI: InChI=1/C24H28N2O5/c27-22(26-19-8-4-1-2-5-9-19)17-30-23(28)16-25-24(29)18-12-14-21(15-13-18)31-20-10-6-3-7-11-20/h3,6-7,10-15,19H,1-2,4-5,8-9,16-17H2,(H,25,29)(H,26,27)

Potential Energy
Epot(MMFF94)=106.441 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 424.497 g/mol
• logS: -5.88082
• SlogP: 3.5909
• Reactive groups: 1

Topological Properties

• Globularity: 0.0193915
• Sterimol/B1: 2.18705
• Sterimol/B2: 2.7613
• Sterimol/B3: 4.41588
• Sterimol/B4: 6.70122
• Sterimol/L: 25.291

Surface and Volume Properties

• Accessible surface: 760.322
• Positive charged surface: 494.979
• Negative charged surface: 265.343
• Volume: 412.125
• Hydrophobic surface: 625.711
• Hydrophilic surface: 134.611

Pharmacophoric Properties

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