SIAL-ZINC04534357

MMsINC code: MMs03919200

• Type: Neutral
• Formula: C₃₇H₄₃N₇O₆
• SMILES: O1c2c(ccc(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)c3ccccc3)Cc3ccccc3)C(C)C)CCCNC(N)=N)c2)C(=CC1=O)C
• InChI: InChI=1/C37H43N7O6/c1-22(2)32(44-35(48)29(20-24-11-6-4-7-12-24)43-33(46)25-13-8-5-9-14-25)36(49)42-28(15-10-18-40-37(38)39)34(47)41-26-16-17-27-23(3)19-31(45)50-30(27)21-26/h4-9,11-14,16-17,19,21-22,28-29,32H,10,15,18,20H2,1-3H3,(H,41,47)(H,42,49)(H,43,46)(H,44,48)(H4,38,39,40)/t28-,29+,32+/m0/s1

Potential Energy
Epot(MMFF94)=156.394 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 681.794 g/mol
• logS: -8.8733
• SlogP: 2.87754
• Reactive groups: 0

Topological Properties

• Globularity: 0.0910536
• Sterimol/B1: 4.94442
• Sterimol/B2: 5.55313
• Sterimol/B3: 5.77315
• Sterimol/B4: 13.1196
• Sterimol/L: 25.2297

Surface and Volume Properties

• Accessible surface: 1062.75
• Positive charged surface: 656.331
• Negative charged surface: 406.423
• Volume: 648.75
• Hydrophobic surface: 726.763
• Hydrophilic surface: 335.987

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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