PUBCHEM-ZINC03872058

MMsINC code: MMs03080941

• Type: Neutral
• Formula: C₂₂H₂₃ClN₂O₈
• SMILES: Clc1c2c(C(O)=C3C(CC4C(O)(C(=O)\C(=C(\O)/N)\C(=O)C4N(C)C)C3=O)C2(O)C)c(O)cc1
• InChI: InChI=1/C22H23ClN2O8/c1-21(32)7-6-8-15(25(2)3)17(28)13(20(24)31)19(30)22(8,33)18(29)11(7)16(27)12-10(26)5-4-9(23)14(12)21/h4-5,7-8,15,26-27,31-33H,6,24H2,1-3H3/b20-13-/t7-,8+,15-,21+,22+/m0/s1

Potential Energy
Epot(MMFF94)=198.087 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 478.885 g/mol
• logS: -3.12581
• SlogP: 0.5939
• Reactive groups: 1

Topological Properties

• Globularity: 0.206965
• Sterimol/B1: 3.1926
• Sterimol/B2: 4.33259
• Sterimol/B3: 5.11369
• Sterimol/B4: 8.13833
• Sterimol/L: 14.8059

Surface and Volume Properties

• Accessible surface: 620.439
• Positive charged surface: 408.218
• Negative charged surface: 212.221
• Volume: 393.125
• Hydrophobic surface: 323.874
• Hydrophilic surface: 296.565

Pharmacophoric Properties

• Hydrogen bond donors: 9
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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