SIAL-ZINC05297390

MMsINC code: MMs03928330

• 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/h4-6,8,11,13-17,25-26,31H,7H2,1-3H3,(H2,23,30)/t8-,11-,13-,14+,15+,16-,17+,22+/m0/s1

Potential Energy
Epot(MMFF94)=138.203 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 430.457 g/mol
• logS: -2.48577
• SlogP: -1.24143
• Reactive groups: 0

Topological Properties

• Globularity: 0.09793
• Sterimol/B1: 2.85776
• Sterimol/B2: 2.87721
• Sterimol/B3: 4.30387
• Sterimol/B4: 6.88675
• Sterimol/L: 15.8948

Surface and Volume Properties

• Accessible surface: 602.29
• Positive charged surface: 411.812
• Negative charged surface: 190.478
• Volume: 377.875
• Hydrophobic surface: 340.043
• Hydrophilic surface: 262.247

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

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