ENAMINE-ZINC04922205

MMsINC code: MMs01564465

• Type: Neutral
• Formula: C₂₄H₂₈N₂O₅
• SMILES: O(c1ccc(cc1)C(=O)NCC(OCC(=O)NC1CCCCC1C)=O)c1ccccc1
• InChI: InChI=1/C24H28N2O5/c1-17-7-5-6-10-21(17)26-22(27)16-30-23(28)15-25-24(29)18-11-13-20(14-12-18)31-19-8-3-2-4-9-19/h2-4,8-9,11-14,17,21H,5-7,10,15-16H2,1H3,(H,25,29)(H,26,27)/t17-,21-/m0/s1

Potential Energy
Epot(MMFF94)=95.2989 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 424.497 g/mol
• logS: -5.56737
• SlogP: 3.4468
• Reactive groups: 1

Topological Properties

• Globularity: 0.0212246
• Sterimol/B1: 2.33218
• Sterimol/B2: 3.28485
• Sterimol/B3: 4.27131
• Sterimol/B4: 6.69167
• Sterimol/L: 25.4829

Surface and Volume Properties

• Accessible surface: 764.514
• Positive charged surface: 490.023
• Negative charged surface: 274.491
• Volume: 413.75
• Hydrophobic surface: 614.501
• Hydrophilic surface: 150.013

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