ANALYTICONDISCOVERY-ZINC04221875

MMsINC code: MMs00030264

• Type: Neutral
• Formula: C₂₅H₃₂N₄O₇
• SMILES: O(C)c1ccc(cc1)CC(NC(=O)C1(O)CC(NC(=O)Nc2ccc(cc2)C)C(O)C(O)C1)C(=O)N
• InChI: InChI=1/C25H32N4O7/c1-14-3-7-16(8-4-14)27-24(34)29-19-12-25(35,13-20(30)21(19)31)23(33)28-18(22(26)32)11-15-5-9-17(36-2)10-6-15/h3-10,18-21,30-31,35H,11-13H2,1-2H3,(H2,26,32)(H,28,33)(H2,27,29,34)/t18-,19-,20+,21+,25-/m0/s1

Potential Energy
Epot(MMFF94)=130.432 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 500.552 g/mol
• logS: -4.17775
• SlogP: -0.04681
• Reactive groups: 0

Topological Properties

• Globularity: 0.0428152
• Sterimol/B1: 2.88886
• Sterimol/B2: 4.93419
• Sterimol/B3: 5.87823
• Sterimol/B4: 7.38094
• Sterimol/L: 22.6482

Surface and Volume Properties

• Accessible surface: 809.051
• Positive charged surface: 543.147
• Negative charged surface: 265.904
• Volume: 461.75
• Hydrophobic surface: 527.218
• Hydrophilic surface: 281.833

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 7
• 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