PUBCHEM-ZINC03872239

MMsINC code: MMs03081102

• Type: Neutral
• Formula: C₂₁H₂₁ClN₂O₈
• SMILES: Clc1c2c(C(=O)C3C(CC4C(O)(C(=O)\C(=C(/O)\N)\C(=O)C4N(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/h3-4,6-7,10,14-15,25-26,31-32H,5,23H2,1-2H3/b20-13+/t6-,7-,10-,14-,15-,21-/m0/s1

Potential Energy
Epot(MMFF94)=145.144 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 464.858 g/mol
• logS: -3.01679
• SlogP: -0.2664
• Reactive groups: 1

Topological Properties

• Globularity: 0.179107
• Sterimol/B1: 2.05284
• Sterimol/B2: 4.72825
• Sterimol/B3: 5.13542
• Sterimol/B4: 8.88321
• Sterimol/L: 15.8249

Surface and Volume Properties

• Accessible surface: 624.481
• Positive charged surface: 406.07
• Negative charged surface: 218.412
• Volume: 376.875
• Hydrophobic surface: 346.433
• Hydrophilic surface: 278.048

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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