FDA-ZINC03830550

MMsINC code: MMs01726436

• Type: Ionized
• Formula: C₂₂H₂₄ClN₂O₈+
• SMILES: Clc1c2c(C(=O)C3C(CC4C(O)(C(=O)C(C(=O)N)=C(O)C4[NH+](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/h4-5,7-8,11,15,26,28,32-33H,6H2,1-3H3,(H2,24,31)/p+1/t7-,8-,11-,15-,21+,22+/m0/s1

Potential Energy
Epot(MMFF94)=85.8832 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 479.893 g/mol
• logS: -3.5195
• SlogP: -1.2934
• Reactive groups: 1

Topological Properties

• Globularity: 0.0883996
• Sterimol/B1: 2.09318
• Sterimol/B2: 3.98135
• Sterimol/B3: 5.5312
• Sterimol/B4: 6.66172
• Sterimol/L: 16.5113

Surface and Volume Properties

• Accessible surface: 639.472
• Positive charged surface: 380.761
• Negative charged surface: 258.711
• Volume: 402
• Hydrophobic surface: 303.06
• Hydrophilic surface: 336.412

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 1
• Chiral centers: 6

Drug- and Lead-like Properties

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