NCID-ZINC04879643

MMsINC code: MMs02411956

• 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/h4-5,7-8,11,13,15,26,32-33H,6H2,1-3H3,(H2,24,31)/t7-,8-,11+,13+,15-,21+,22+/m0/s1

Potential Energy
Epot(MMFF94)=167.061 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 478.885 g/mol
• logS: -3.44223
• SlogP: -0.5031
• Reactive groups: 0

Topological Properties

• Globularity: 0.212756
• Sterimol/B1: 2.87953
• Sterimol/B2: 4.53823
• Sterimol/B3: 4.68739
• Sterimol/B4: 7.66816
• Sterimol/L: 13.8872

Surface and Volume Properties

• Accessible surface: 603.315
• Positive charged surface: 373.814
• Negative charged surface: 229.501
• Volume: 391.75
• Hydrophobic surface: 329.523
• Hydrophilic surface: 273.792

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

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