BACHEM-ZINC02554983

MMsINC code: MMs00483573

• Type: Neutral
• Formula: C₂₂H₂₄N₂O₆
• SMILES: O1c2c(cccc2)C(NC(=O)CC(NC(OC(C)(C)C)=O)C(O)=O)c2c1cccc2
• InChI: InChI=1/C22H24N2O6/c1-22(2,3)30-21(28)23-15(20(26)27)12-18(25)24-19-13-8-4-6-10-16(13)29-17-11-7-5-9-14(17)19/h4-11,15,19H,12H2,1-3H3,(H,23,28)(H,24,25)(H,26,27)/t15-/m1/s1

Potential Energy
Epot(MMFF94)=70.2827 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 412.442 g/mol
• logS: -4.95664
• SlogP: 3.4614
• Reactive groups: 0

Topological Properties

• Globularity: 0.0629974
• Sterimol/B1: 2.07178
• Sterimol/B2: 5.29972
• Sterimol/B3: 5.47979
• Sterimol/B4: 7.70713
• Sterimol/L: 17.8408

Surface and Volume Properties

• Accessible surface: 682.16
• Positive charged surface: 406.616
• Negative charged surface: 275.544
• Volume: 381.625
• Hydrophobic surface: 490.472
• Hydrophilic surface: 191.688

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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