PUBCHEM-ZINC04552174

MMsINC code: MMs03133249

• Type: Neutral
• Formula: C₃₁H₂₄N₄O₈
• SMILES: O1C(COC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C1n1c2N=CNC(=O)c2nc1
• InChI: InChI=1/C31H24N4O8/c36-27-23-26(32-17-33-27)35(18-34-23)28-25(43-31(39)21-14-8-3-9-15-21)24(42-30(38)20-12-6-2-7-13-20)22(41-28)16-40-29(37)19-10-4-1-5-11-19/h1-15,17-18,22,24-25,28H,16H2,(H,32,33,36)/t22-,24-,25-,28+/m0/s1

Potential Energy
Epot(MMFF94)=163.289 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 580.553 g/mol
• logS: -7.75056
• SlogP: 3.5874
• Reactive groups: 0

Topological Properties

• Globularity: 0.149521
• Sterimol/B1: 3.87288
• Sterimol/B2: 5.31517
• Sterimol/B3: 5.38575
• Sterimol/B4: 9.59777
• Sterimol/L: 20.8334

Surface and Volume Properties

• Accessible surface: 838.87
• Positive charged surface: 468.449
• Negative charged surface: 370.421
• Volume: 517.375
• Hydrophobic surface: 621.345
• Hydrophilic surface: 217.525

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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