ANALYTICONDISCOVERY-ZINC04221523

MMsINC code: MMs00029912

• Type: Ionized
• Formula: C₃₀H₃₆N₆O₈-2
• SMILES: O=C(N1CC(NC(=O)c2n(ccc2)C)CC1C(=O)[O-])C1CCCCC1C(=O)N1CC(NC(=O)c2n(ccc2)C)CC1C(=O)[O-]
• InChI: InChI=1/C30H38N6O8/c1-33-11-5-9-21(33)25(37)31-17-13-23(29(41)42)35(15-17)27(39)19-7-3-4-8-20(19)28(40)36-16-18(14-24(36)30(43)44)32-26(38)22-10-6-12-34(22)2/h5-6,9-12,17-20,23-24H,3-4,7-8,13-16H2,1-2H3,(H,31,37)(H,32,38)(H,41,42)(H,43,44)/p-2/t17-,18-,19-,20-,23-,24-/m0/s1

Potential Energy
Epot(MMFF94)=64.2584 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 608.652 g/mol
• logS: -2.89452
• SlogP: -1.513
• Reactive groups: 0

Topological Properties

• Globularity: 0.110086
• Sterimol/B1: 3.96531
• Sterimol/B2: 5.27471
• Sterimol/B3: 6.31709
• Sterimol/B4: 8.25476
• Sterimol/L: 22.6571

Surface and Volume Properties

• Accessible surface: 905.986
• Positive charged surface: 570.378
• Negative charged surface: 335.608
• Volume: 557.25
• Hydrophobic surface: 642.151
• Hydrophilic surface: 263.835

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 4
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0