IBS-ZINC03881665

MMsINC code: MMs01871373

• Type: Tautomer
• Formula: C₂₂H₂₃ClN₂O₈
• SMILES: Clc1c2c(C(=O)C=3C(CC4C(O)(C(O)=C(C(=O)N)C(=O)C4N(C)C)C=3O)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/h4-5,7-8,15,26,29-30,32-33H,6H2,1-3H3,(H2,24,31)/t7-,8+,15+,21+,22+/m1/s1

Potential Energy
Epot(MMFF94)=183.99 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 478.885 g/mol
• logS: -3.3257
• SlogP: 0.7505
• Reactive groups: 1

Topological Properties

• Globularity: 0.180542
• Sterimol/B1: 2.12377
• Sterimol/B2: 5.14061
• Sterimol/B3: 5.25146
• Sterimol/B4: 6.33251
• Sterimol/L: 15.7458

Surface and Volume Properties

• Accessible surface: 631.912
• Positive charged surface: 393.578
• Negative charged surface: 238.334
• Volume: 393.125
• Hydrophobic surface: 326.917
• Hydrophilic surface: 304.995

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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