PUBCHEM-ZINC03873384

MMsINC code: MMs03081890

• 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/h4-6,9-10,15,25-26,30-32H,7,23H2,1-3H3/b20-14-/t9-,10+,15-,21-,22+/m0/s1

Potential Energy
Epot(MMFF94)=187.668 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 444.44 g/mol
• logS: -2.39152
• SlogP: -0.0595
• Reactive groups: 1

Topological Properties

• Globularity: 0.19991
• Sterimol/B1: 3.20882
• Sterimol/B2: 4.29365
• Sterimol/B3: 4.39786
• Sterimol/B4: 8.09033
• Sterimol/L: 14.8283

Surface and Volume Properties

• Accessible surface: 609.112
• Positive charged surface: 420.588
• Negative charged surface: 188.525
• Volume: 377.75
• Hydrophobic surface: 304.146
• Hydrophilic surface: 304.966

Pharmacophoric Properties

• Hydrogen bond donors: 9
• 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