NCID-ZINC04887497

MMsINC code: MMs02412837

• Type: Neutral
• Formula: C₃₁H₂₄N₄O₉
• SMILES: O1C(COC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C1n1c2NC(=O)NC(=O)c2nc1
• InChI: InChI=1/C31H24N4O9/c36-26-22-25(33-31(40)34-26)35(17-32-22)27-24(44-30(39)20-14-8-3-9-15-20)23(43-29(38)19-12-6-2-7-13-19)21(42-27)16-41-28(37)18-10-4-1-5-11-18/h1-15,17,21,23-24,27H,16H2,(H2,33,34,36,40)/t21-,23+,24-,27+/m0/s1

Potential Energy
Epot(MMFF94)=157.426 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 596.552 g/mol
• logS: -7.60073
• SlogP: 3.4595
• Reactive groups: 0

Topological Properties

• Globularity: 0.0668568
• Sterimol/B1: 2.63888
• Sterimol/B2: 3.9494
• Sterimol/B3: 4.52375
• Sterimol/B4: 13.0245
• Sterimol/L: 19.8693

Surface and Volume Properties

• Accessible surface: 850.984
• Positive charged surface: 456.631
• Negative charged surface: 394.353
• Volume: 522.875
• Hydrophobic surface: 613.788
• Hydrophilic surface: 237.196

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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