PUBCHEM-ZINC04825194

MMsINC code: MMs03175947

• Type: Neutral
• Formula: C₃₀H₃₄N₈O₇
• SMILES: O1C(CO)C(NC(=O)C(NC(=O)C(NC(OCc2ccccc2)=O)Cc2ccccc2)C)C(O)C1n1c2ncnc(N)c2nc1
• InChI: InChI=1/C30H34N8O7/c1-17(27(41)37-22-21(13-39)45-29(24(22)40)38-16-34-23-25(31)32-15-33-26(23)38)35-28(42)20(12-18-8-4-2-5-9-18)36-30(43)44-14-19-10-6-3-7-11-19/h2-11,15-17,20-22,24,29,39-40H,12-14H2,1H3,(H,35,42)(H,36,43)(H,37,41)(H2,31,32,33)/t17-,20+,21-,22+,24+,29-/m0/s1

Potential Energy
Epot(MMFF94)=152.292 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 618.651 g/mol
• logS: -5.68423
• SlogP: 0.54817
• Reactive groups: 0

Topological Properties

• Globularity: 0.0343051
• Sterimol/B1: 2.07878
• Sterimol/B2: 6.15612
• Sterimol/B3: 6.15616
• Sterimol/B4: 6.8776
• Sterimol/L: 25.2867

Surface and Volume Properties

• Accessible surface: 948.498
• Positive charged surface: 630.655
• Negative charged surface: 317.843
• Volume: 559.875
• Hydrophobic surface: 576.145
• Hydrophilic surface: 372.353

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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