NCID-ZINC05125124

MMsINC code: MMs02444240

• Type: Neutral
• Formula: C₂₂H₃₀N₂O₉
• SMILES: O(C(=O)C(NC(=O)C(NC(OCc1ccccc1)=O)CCC(O)=O)CCC(OCC)=O)CC
• InChI: InChI=1/C22H30N2O9/c1-3-31-19(27)13-11-17(21(29)32-4-2)23-20(28)16(10-12-18(25)26)24-22(30)33-14-15-8-6-5-7-9-15/h5-9,16-17H,3-4,10-14H2,1-2H3,(H,23,28)(H,24,30)(H,25,26)/t16-,17-/m1/s1

Potential Energy
Epot(MMFF94)=51.0972 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 466.487 g/mol
• logS: -3.41438
• SlogP: 1.8038
• Reactive groups: 1

Topological Properties

• Globularity: 0.141042
• Sterimol/B1: 1.969
• Sterimol/B2: 4.81282
• Sterimol/B3: 7.6452
• Sterimol/B4: 13.0471
• Sterimol/L: 20.2035

Surface and Volume Properties

• Accessible surface: 845.15
• Positive charged surface: 555.961
• Negative charged surface: 289.189
• Volume: 433.625
• Hydrophobic surface: 548.876
• Hydrophilic surface: 296.274

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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