SIAL-ZINC05273870

MMsINC code: MMs03927317

• Type: Neutral
• Formula: C₃₄H₃₉N₅O₉
• SMILES: O1c2c(ccc(NC(=O)C(NC(=O)C3N(CCC3)C(=O)C(NC(=O)C(NC(=O)CCC(O)=O)C)C)Cc3ccccc3)c2)C(=CC1=O)C
• InChI: InChI=1/C34H39N5O9/c1-19-16-30(43)48-27-18-23(11-12-24(19)27)37-32(45)25(17-22-8-5-4-6-9-22)38-33(46)26-10-7-15-39(26)34(47)21(3)36-31(44)20(2)35-28(40)13-14-29(41)42/h4-6,8-9,11-12,16,18,20-21,25-26H,7,10,13-15,17H2,1-3H3,(H,35,40)(H,36,44)(H,37,45)(H,38,46)(H,41,42)/t20-,21-,25-,26-/m1/s1

Potential Energy
Epot(MMFF94)=166.468 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 661.712 g/mol
• logS: -6.68363
• SlogP: 1.54007
• Reactive groups: 0

Topological Properties

• Globularity: 0.070134
• Sterimol/B1: 2.71807
• Sterimol/B2: 5.55035
• Sterimol/B3: 7.90082
• Sterimol/B4: 8.66256
• Sterimol/L: 28.6217

Surface and Volume Properties

• Accessible surface: 1036.56
• Positive charged surface: 644.489
• Negative charged surface: 392.074
• Volume: 609.875
• Hydrophobic surface: 699.695
• Hydrophilic surface: 336.865

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 8
• 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