PUBCHEM-ZINC03919416

MMsINC code: MMs03084598

• Type: Neutral
• Formula: C₃₀H₄₄N₈O₅
• SMILES: OC(C(NC(=O)C(NC(=O)C(NC(=O)C(C)C)Cc1ccccc1)Cc1[nH]cnc1)CC1CCCCC1)C(O)CN=[N+]=[N-]
• InChI: InChI=1/C30H44N8O5/c1-19(2)28(41)36-24(14-21-11-7-4-8-12-21)29(42)37-25(15-22-16-32-18-33-22)30(43)35-23(13-20-9-5-3-6-10-20)27(40)26(39)17-34-38-31/h4,7-8,11-12,16,18-20,23-27,39-40H,3,5-6,9-10,13-15,17H2,1-2H3,(H,32,33)(H,35,43)(H,36,41)(H,37,42)/t23-,24-,25-,26+,27-/m0/s1

Potential Energy
Epot(MMFF94)=180.189 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 596.733 g/mol
• logS: -5.69911
• SlogP: 2.30774
• Reactive groups: 1

Topological Properties

• Globularity: 0.180081
• Sterimol/B1: 3.93817
• Sterimol/B2: 4.35888
• Sterimol/B3: 7.47003
• Sterimol/B4: 8.49039
• Sterimol/L: 21.3432

Surface and Volume Properties

• Accessible surface: 902.932
• Positive charged surface: 606.801
• Negative charged surface: 296.131
• Volume: 574.125
• Hydrophobic surface: 620.075
• Hydrophilic surface: 282.857

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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