NCID-ZINC05707230

MMsINC code: MMs02488082

• Type: Neutral
• Formula: C₂₂H₃₀N₂O₉
• SMILES: O(C(=O)CCC(NC(OCc1ccccc1)=O)C(=O)NC(CCC(OCC)=O)C(O)=O)CC
• InChI: InChI=1/C22H30N2O9/c1-3-31-18(25)12-10-16(24-22(30)33-14-15-8-6-5-7-9-15)20(27)23-17(21(28)29)11-13-19(26)32-4-2/h5-9,16-17H,3-4,10-14H2,1-2H3,(H,23,27)(H,24,30)(H,28,29)/t16-,17-/m0/s1

Potential Energy
Epot(MMFF94)=52.7127 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: 0.136056
• Sterimol/B1: 2.54476
• Sterimol/B2: 3.89752
• Sterimol/B3: 8.23437
• Sterimol/B4: 13.2745
• Sterimol/L: 20.5819

Surface and Volume Properties

• Accessible surface: 847.775
• Positive charged surface: 557.995
• Negative charged surface: 289.781
• Volume: 433.625
• Hydrophobic surface: 554.438
• Hydrophilic surface: 293.337

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