SIAL-ZINC04537347

MMsINC code: MMs03919478

• Type: Neutral
• Formula: C₃₃H₃₆N₆O₆
• SMILES: O1c2c(ccc(NC(=O)C(NC(=O)C(NC(OCc3ccccc3)=O)Cc3ccccc3)CCCNC(N)=N)c2)C(=CC1=O)C
• InChI: InChI=1/C33H36N6O6/c1-21-17-29(40)45-28-19-24(14-15-25(21)28)37-30(41)26(13-8-16-36-32(34)35)38-31(42)27(18-22-9-4-2-5-10-22)39-33(43)44-20-23-11-6-3-7-12-23/h2-7,9-12,14-15,17,19,26-27H,8,13,16,18,20H2,1H3,(H,37,41)(H,38,42)(H,39,43)(H4,34,35,36)/t26-,27-/m1/s1

Potential Energy
Epot(MMFF94)=104.587 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 612.687 g/mol
• logS: -8.0468
• SlogP: 3.49954
• Reactive groups: 0

Topological Properties

• Globularity: 0.0399286
• Sterimol/B1: 4.02329
• Sterimol/B2: 5.04955
• Sterimol/B3: 6.26544
• Sterimol/B4: 9.59674
• Sterimol/L: 25.1443

Surface and Volume Properties

• Accessible surface: 985.529
• Positive charged surface: 612.825
• Negative charged surface: 372.704
• Volume: 579.125
• Hydrophobic surface: 675.332
• Hydrophilic surface: 310.197

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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