CHEMBRIDGE-ZINC02108752

MMsINC code: MMs00702484

• Type: Neutral
• Formula: C₂₂H₃₀N₂O₉
• SMILES: O1C(COC(=O)C(NC(OC(C)(C)C)=O)Cc2c3c([nH]c2)cccc3)C(O)C(O)C(O)C1O
• InChI: InChI=1/C22H30N2O9/c1-22(2,3)33-21(30)24-14(8-11-9-23-13-7-5-4-6-12(11)13)19(28)31-10-15-16(25)17(26)18(27)20(29)32-15/h4-7,9,14-18,20,23,25-27,29H,8,10H2,1-3H3,(H,24,30)/t14-,15+,16+,17-,18+,20+/m1/s1

Potential Energy
Epot(MMFF94)=111.948 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 466.487 g/mol
• logS: -2.71105
• SlogP: -0.05323
• Reactive groups: 0

Topological Properties

• Globularity: 0.0548083
• Sterimol/B1: 2.27316
• Sterimol/B2: 3.51236
• Sterimol/B3: 3.59974
• Sterimol/B4: 12.7657
• Sterimol/L: 17.3725

Surface and Volume Properties

• Accessible surface: 747.886
• Positive charged surface: 507.531
• Negative charged surface: 236.781
• Volume: 420.625
• Hydrophobic surface: 420.044
• Hydrophilic surface: 327.842

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 7
• Acid groups: 0
• 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