SIAL-ZINC04533606

MMsINC code: MMs03918812

• 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)C2=O
• 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/h4-6,9-10,13-15,25,31-32H,7H2,1-3H3,(H2,23,30)/t9-,10-,13-,14-,15-,21+,22-/m1/s1

Potential Energy
Epot(MMFF94)=133.103 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 444.44 g/mol
• logS: -2.70794
• SlogP: -1.1565
• Reactive groups: 0

Topological Properties

• Globularity: 0.124847
• Sterimol/B1: 2.03214
• Sterimol/B2: 4.41861
• Sterimol/B3: 4.48561
• Sterimol/B4: 7.25695
• Sterimol/L: 16.055

Surface and Volume Properties

• Accessible surface: 592.687
• Positive charged surface: 384.112
• Negative charged surface: 208.575
• Volume: 378.5
• Hydrophobic surface: 307.472
• Hydrophilic surface: 285.215

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

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