NIH-ZINC04019696

MMsINC code: MMs02527242

• Type: Neutral
• Formula: C₂₂H₂₄N₂O₈
• SMILES: OC12C(CC3C(C1=O)C(=O)c1c(cccc1O)C3(O)C)C(N(C)C)C(=O)C(C(=O)N)=C2O
• InChI: InChI=1/C22H24N2O8/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,9-10,13,15,25,29,31-32H,7H2,1-3H3,(H2,23,30)/t9-,10-,13-,15-,21+,22-/m0/s1

Potential Energy
Epot(MMFF94)=148.789 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 444.44 g/mol
• logS: -2.8096
• SlogP: -0.5297
• Reactive groups: 1

Topological Properties

• Globularity: 0.193544
• Sterimol/B1: 2.57181
• Sterimol/B2: 3.19413
• Sterimol/B3: 5.90487
• Sterimol/B4: 7.01507
• Sterimol/L: 15.7789

Surface and Volume Properties

• Accessible surface: 608.756
• Positive charged surface: 399.952
• Negative charged surface: 208.804
• Volume: 382
• Hydrophobic surface: 302.032
• Hydrophilic surface: 306.724

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: 1