PUBCHEM-ZINC03874378

MMsINC code: MMs03082331

• Type: Neutral
• Formula: C₂₆H₃₃N₃O₅
• SMILES: O(Cc1ccccc1)C(=O)NC(C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(O)C)C
• InChI: InChI=1/C26H33N3O5/c1-18(27-26(33)34-17-21-12-7-4-8-13-21)25(32)29-15-9-14-23(29)24(31)28-22(19(2)30)16-20-10-5-3-6-11-20/h3-8,10-13,18-19,22-23,30H,9,14-17H2,1-2H3,(H,27,33)(H,28,31)/t18-,19-,22+,23+/m1/s1

Potential Energy
Epot(MMFF94)=114.03 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 467.566 g/mol
• logS: -4.68061
• SlogP: 2.66697
• Reactive groups: 0

Topological Properties

• Globularity: 0.188796
• Sterimol/B1: 2.48461
• Sterimol/B2: 6.24448
• Sterimol/B3: 6.82664
• Sterimol/B4: 9.13632
• Sterimol/L: 17.5084

Surface and Volume Properties

• Accessible surface: 804.727
• Positive charged surface: 523.17
• Negative charged surface: 281.558
• Volume: 461.5
• Hydrophobic surface: 642.337
• Hydrophilic surface: 162.39

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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