SIAL-ZINC04543356

MMsINC code: MMs03921497

• 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+/m0/s1

Potential Energy
Epot(MMFF94)=103.319 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: 0.093203
• Sterimol/B1: 5.71443
• Sterimol/B2: 5.73055
• Sterimol/B3: 6.21565
• Sterimol/B4: 10.512
• Sterimol/L: 24.7291

Surface and Volume Properties

• Accessible surface: 993.415
• Positive charged surface: 605.639
• Negative charged surface: 387.775
• Volume: 576.25
• Hydrophobic surface: 679.446
• Hydrophilic surface: 313.969

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