ANALYTICONDISCOVERY-ZINC05434044

MMsINC code: MMs00037941

• Type: Neutral
• Formula: C₃₀H₂₆N₄O₇
• SMILES: O1C2C(OCC2OC(=O)Nc2ccc(Oc3ccccc3)cc2)C(Nc2nc(ccn2)-c2cc3OCOc3cc2)C1
• InChI: InChI=1/C30H26N4O7/c35-30(32-19-7-9-21(10-8-19)40-20-4-2-1-3-5-20)41-26-16-37-27-23(15-36-28(26)27)34-29-31-13-12-22(33-29)18-6-11-24-25(14-18)39-17-38-24/h1-14,23,26-28H,15-17H2,(H,32,35)(H,31,33,34)/t23-,26+,27+,28+/m0/s1

Potential Energy
Epot(MMFF94)=147.676 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 554.559 g/mol
• logS: -7.47514
• SlogP: 4.86
• Reactive groups: 0

Topological Properties

• Globularity: 0.0201504
• Sterimol/B1: 2.34278
• Sterimol/B2: 4.53435
• Sterimol/B3: 5.36855
• Sterimol/B4: 5.83949
• Sterimol/L: 29.0653

Surface and Volume Properties

• Accessible surface: 889.046
• Positive charged surface: 597.519
• Negative charged surface: 286.313
• Volume: 500.25
• Hydrophobic surface: 711.4
• Hydrophilic surface: 177.646

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