ANALYTICONDISCOVERY-ZINC05414184

MMsINC code: MMs00036911

• Type: Neutral
• Formula: C₂₆H₃₂N₄O₈
• SMILES: O(C)c1ccc(cc1)CC(NC(=O)C1(O)CC(NC(=O)Nc2cc(ccc2)C(=O)C)C(O)C(O)C1)C(=O)N
• InChI: InChI=1/C26H32N4O8/c1-14(31)16-4-3-5-17(11-16)28-25(36)30-20-12-26(37,13-21(32)22(20)33)24(35)29-19(23(27)34)10-15-6-8-18(38-2)9-7-15/h3-9,11,19-22,32-33,37H,10,12-13H2,1-2H3,(H2,27,34)(H,29,35)(H2,28,30,36)/t19-,20-,21+,22+,26-/m0/s1

Potential Energy
Epot(MMFF94)=137.071 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 528.562 g/mol
• logS: -4.0161
• SlogP: -0.15263
• Reactive groups: 0

Topological Properties

• Globularity: 0.0395832
• Sterimol/B1: 2.35785
• Sterimol/B2: 4.38454
• Sterimol/B3: 5.08872
• Sterimol/B4: 8.84622
• Sterimol/L: 21.7957

Surface and Volume Properties

• Accessible surface: 825.169
• Positive charged surface: 544.579
• Negative charged surface: 280.591
• Volume: 479.375
• Hydrophobic surface: 504.096
• Hydrophilic surface: 321.073

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 3
• Oprea's lead like rule: 0