NIH-ZINC04019711

MMsINC code: MMs02527265

• Type: Neutral
• Formula: C₂₂H₂₃ClN₂O₈
• SMILES: Clc1c2c(C(=O)C3C(CC4C(O)(C(O)=C(C(=O)N)C(=O)C4N(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/h4-5,7-8,11,15,26,30,32-33H,6H2,1-3H3,(H2,24,31)/t7-,8-,11-,15-,21-,22-/m0/s1

Potential Energy
Epot(MMFF94)=181.624 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 478.885 g/mol
• logS: -3.54389
• SlogP: 0.1237
• Reactive groups: 1

Topological Properties

• Globularity: 0.197602
• Sterimol/B1: 2.40869
• Sterimol/B2: 3.51264
• Sterimol/B3: 5.67798
• Sterimol/B4: 6.97412
• Sterimol/L: 15.7752

Surface and Volume Properties

• Accessible surface: 621.817
• Positive charged surface: 380.276
• Negative charged surface: 241.541
• Volume: 391.25
• Hydrophobic surface: 318.469
• Hydrophilic surface: 303.348

Pharmacophoric Properties

• Hydrogen bond donors: 6
• 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