ANALYTICONDISCOVERY-ZINC04221553

MMsINC code: MMs00029943

• Type: Neutral
• Formula: C₂₉H₃₈N₆O₈
• SMILES: OC(=O)C1N(CCC1NC(=O)c1n(ccc1)C)C(=O)CC(CC(=O)N1CC(NC(=O)c2n(ccc2)C)CC1C(O)=O)(C)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)/t17-,18-,21-,24-/m0/s1

Potential Energy
Epot(MMFF94)=117.681 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 598.657 g/mol
• logS: -2.27389
• SlogP: 1.1564
• Reactive groups: 0

Topological Properties

• Globularity: 0.0390828
• Sterimol/B1: 3.36674
• Sterimol/B2: 4.34602
• Sterimol/B3: 5.4003
• Sterimol/B4: 9.60187
• Sterimol/L: 24.9047

Surface and Volume Properties

• Accessible surface: 946.32
• Positive charged surface: 638.281
• Negative charged surface: 308.039
• Volume: 551
• Hydrophobic surface: 622.948
• Hydrophilic surface: 323.372

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