NCID-ZINC05028436

MMsINC code: MMs02429637

• Type: Neutral
• Formula: C₃₀H₃₀N₄O₁₀
• SMILES: O(C(=O)CNC(=O)C(NC(=O)C(NC(OCc1ccccc1)=O)CC(OC)=O)Cc1ccccc1)c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1/C30H30N4O10/c1-42-26(35)17-25(33-30(39)43-19-21-10-6-3-7-11-21)29(38)32-24(16-20-8-4-2-5-9-20)28(37)31-18-27(36)44-23-14-12-22(13-15-23)34(40)41/h2-15,24-25H,16-19H2,1H3,(H,31,37)(H,32,38)(H,33,39)/t24-,25-/m0/s1

Potential Energy
Epot(MMFF94)=143.725 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 606.588 g/mol
• logS: -7.00316
• SlogP: 2.46837
• Reactive groups: 1

Topological Properties

• Globularity: 0.0489666
• Sterimol/B1: 2.55727
• Sterimol/B2: 3.25794
• Sterimol/B3: 5.35889
• Sterimol/B4: 10.7596
• Sterimol/L: 26.4774

Surface and Volume Properties

• Accessible surface: 974.512
• Positive charged surface: 555.521
• Negative charged surface: 418.991
• Volume: 542.25
• Hydrophobic surface: 732.289
• Hydrophilic surface: 242.223

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0