FDA-ZINC03830653

MMsINC code: MMs01726564

• Type: Ionized
• Formula: C₂₁H₂₂ClN₂O₈+
• SMILES: Clc1c2c(C(=O)C3C(CC4C(O)(C(=O)C(C(=O)N)=C(O)C4[NH+](C)C)C3=O)C2O)c(O)cc1
• InChI: InChI=1/C21H21ClN2O8/c1-24(2)14-7-5-6-10(16(27)12-9(25)4-3-8(22)11(12)15(6)26)18(29)21(7,32)19(30)13(17(14)28)20(23)31/h3-4,6-7,10,14-15,25-26,28,32H,5H2,1-2H3,(H2,23,31)/p+1/t6-,7-,10-,14-,15-,21-/m0/s1

Potential Energy
Epot(MMFF94)=45.3373 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 465.866 g/mol
• logS: -3.19229
• SlogP: -1.6835
• Reactive groups: 1

Topological Properties

• Globularity: 0.17174
• Sterimol/B1: 1.99772
• Sterimol/B2: 4.69098
• Sterimol/B3: 5.29501
• Sterimol/B4: 9.39869
• Sterimol/L: 15.8204

Surface and Volume Properties

• Accessible surface: 623.195
• Positive charged surface: 381.236
• Negative charged surface: 241.959
• Volume: 385.125
• Hydrophobic surface: 304.874
• Hydrophilic surface: 318.321

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