SIAL-ZINC05297397

MMsINC code: MMs03928343

• Type: Neutral
• Formula: C₂₂H₂₆N₂O₇
• SMILES: OC12C(C(N(C)C)C(O)=C(C(=O)N)C1=O)C(O)C1C(Cc3c(cccc3O)C1C)C2=O
• InChI: InChI=1/C22H26N2O7/c1-8-9-5-4-6-12(25)10(9)7-11-13(8)17(26)15-16(24(2)3)18(27)14(21(23)30)20(29)22(15,31)19(11)28/h4-6,8,11,13,15-17,25-27,31H,7H2,1-3H3,(H2,23,30)/t8-,11-,13-,15+,16-,17+,22-/m0/s1

Potential Energy
Epot(MMFF94)=134.068 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 430.457 g/mol
• logS: -2.58743
• SlogP: -0.61463
• Reactive groups: 1

Topological Properties

• Globularity: 0.212133
• Sterimol/B1: 3.0134
• Sterimol/B2: 3.51698
• Sterimol/B3: 6.28708
• Sterimol/B4: 6.45671
• Sterimol/L: 15.5136

Surface and Volume Properties

• Accessible surface: 604.122
• Positive charged surface: 402.584
• Negative charged surface: 201.539
• Volume: 378.125
• Hydrophobic surface: 318.428
• Hydrophilic surface: 285.694

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 8
• 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