ANALYTICONDISCOVERY-ZINC04221732

MMsINC code: MMs00030101

• Type: Neutral
• Formula: C₂₂H₃₀N₄O₈
• SMILES: O(CC(=O)N1CCC(NC(=O)COC)CC1C(=O)NC(Cc1ccccc1)C(=O)N)CC(O)=O
• InChI: InChI=1/C22H30N4O8/c1-33-11-18(27)24-15-7-8-26(19(28)12-34-13-20(29)30)17(10-15)22(32)25-16(21(23)31)9-14-5-3-2-4-6-14/h2-6,15-17H,7-13H2,1H3,(H2,23,31)(H,24,27)(H,25,32)(H,29,30)/t15-,16+,17-/m0/s1

Potential Energy
Epot(MMFF94)=165.35 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 478.502 g/mol
• logS: -2.94369
• SlogP: -1.57743
• Reactive groups: 0

Topological Properties

• Globularity: 0.111349
• Sterimol/B1: 2.16863
• Sterimol/B2: 2.35431
• Sterimol/B3: 5.63482
• Sterimol/B4: 11.717
• Sterimol/L: 18.7119

Surface and Volume Properties

• Accessible surface: 782.691
• Positive charged surface: 552.802
• Negative charged surface: 229.889
• Volume: 435.125
• Hydrophobic surface: 508.802
• Hydrophilic surface: 273.889

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0