ANALYTICONDISCOVERY-ZINC05434058

MMsINC code: MMs00037955

• Type: Neutral
• Formula: C₂₉H₂₅FN₄O₅
• SMILES: Fc1cc(ccc1)-c1nc(ncc1)NC1C2OCC(OC(=O)Nc3ccc(Oc4ccccc4)cc3)C2OC1
• InChI: InChI=1/C29H25FN4O5/c30-19-6-4-5-18(15-19)23-13-14-31-28(33-23)34-24-16-36-27-25(17-37-26(24)27)39-29(35)32-20-9-11-22(12-10-20)38-21-7-2-1-3-8-21/h1-15,24-27H,16-17H2,(H,32,35)(H,31,33,34)/t24-,25+,26+,27+/m0/s1

Potential Energy
Epot(MMFF94)=132.503 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 528.54 g/mol
• logS: -7.81502
• SlogP: 5.2704
• Reactive groups: 0

Topological Properties

• Globularity: 0.0221901
• Sterimol/B1: 2.32297
• Sterimol/B2: 3.93264
• Sterimol/B3: 5.38622
• Sterimol/B4: 5.80719
• Sterimol/L: 28.5671

Surface and Volume Properties

• Accessible surface: 859.338
• Positive charged surface: 542.185
• Negative charged surface: 311.445
• Volume: 477.375
• Hydrophobic surface: 737.294
• Hydrophilic surface: 122.044

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• 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