SIAL-ZINC04552419

MMsINC code: MMs03922593

• Type: Neutral
• Formula: C₂₂H₂₁ClN₂O₇
• SMILES: Clc1c2c(c(O)c3c(CC4C(O)(C(=O)C(C(=O)N)=C(O)C4N(C)C)C3=O)c2C)c(O)cc1
• InChI: InChI=1/C22H21ClN2O7/c1-7-8-6-9-16(25(2)3)18(28)15(21(24)31)20(30)22(9,32)19(29)13(8)17(27)14-11(26)5-4-10(23)12(7)14/h4-5,9,16,26-28,32H,6H2,1-3H3,(H2,24,31)/t9-,16+,22+/m1/s1

Potential Energy
Epot(MMFF94)=227.525 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 460.87 g/mol
• logS: -4.95577
• SlogP: 1.10919
• Reactive groups: 1

Topological Properties

• Globularity: 0.0689552
• Sterimol/B1: 2.58477
• Sterimol/B2: 2.78831
• Sterimol/B3: 4.67868
• Sterimol/B4: 7.37154
• Sterimol/L: 15.8594

Surface and Volume Properties

• Accessible surface: 610.17
• Positive charged surface: 374.143
• Negative charged surface: 225.514
• Volume: 378.5
• Hydrophobic surface: 344.104
• Hydrophilic surface: 266.066

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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