ANALYTICONDISCOVERY-ZINC04221553

MMsINC code: MMs00029944

• Type: Ionized
• Formula: C₂₉H₃₆N₆O₈-2
• SMILES: O=C(NC1CCN(C(=O)CC(CC(=O)N2CC(NC(=O)c3n(ccc3)C)CC2C(=O)[O-])(C)C)C1C(=O)[O-])c1n(ccc1)C
• InChI: InChI=1/C29H38N6O8/c1-29(2,14-22(36)34-12-9-18(24(34)28(42)43)31-26(39)20-8-6-11-33(20)4)15-23(37)35-16-17(13-21(35)27(40)41)30-25(38)19-7-5-10-32(19)3/h5-8,10-11,17-18,21,24H,9,12-16H2,1-4H3,(H,30,38)(H,31,39)(H,40,41)(H,42,43)/p-2/t17-,18-,21-,24-/m0/s1

Potential Energy
Epot(MMFF94)=91.9973 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 596.641 g/mol
• logS: -2.79479
• SlogP: -1.513
• Reactive groups: 0

Topological Properties

• Globularity: 0.0439114
• Sterimol/B1: 2.9032
• Sterimol/B2: 3.64861
• Sterimol/B3: 6.03964
• Sterimol/B4: 11.413
• Sterimol/L: 22.6625

Surface and Volume Properties

• Accessible surface: 953.451
• Positive charged surface: 584.833
• Negative charged surface: 368.618
• Volume: 553.25
• Hydrophobic surface: 620.684
• Hydrophilic surface: 332.767

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 4
• 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