CHEMBLOCK-ZINC04580329

MMsINC code: MMs00558957

• Type: Ionized
• Formula: C₂₂H₂₁N₂O₆-
• SMILES: O(C)c1cc(O)c(cc1)C1NC(C2C1C(=O)N(Cc1ccccc1)C2=O)(C(=O)[O-])C
• InChI: InChI=1/C22H22N2O6/c1-22(21(28)29)17-16(18(23-22)14-9-8-13(30-2)10-15(14)25)19(26)24(20(17)27)11-12-6-4-3-5-7-12/h3-10,16-18,23,25H,11H2,1-2H3,(H,28,29)/p-1/t16-,17-,18-,22-/m0/s1

Potential Energy
Epot(MMFF94)=76.5928 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 409.418 g/mol
• logS: -3.42974
• SlogP: 0.717
• Reactive groups: 0

Topological Properties

• Globularity: 0.200016
• Sterimol/B1: 3.01699
• Sterimol/B2: 4.46626
• Sterimol/B3: 5.25138
• Sterimol/B4: 7.2107
• Sterimol/L: 14.5419

Surface and Volume Properties

• Accessible surface: 581.81
• Positive charged surface: 362.447
• Negative charged surface: 219.363
• Volume: 373.125
• Hydrophobic surface: 393.043
• Hydrophilic surface: 188.767

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• Acid groups: 2
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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