SIAL-ZINC05297388

MMsINC code: MMs03928323

• 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-/m1/s1

Potential Energy
Epot(MMFF94)=148.118 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: 0.168422
• Sterimol/B1: 2.61375
• Sterimol/B2: 4.45917
• Sterimol/B3: 4.46761
• Sterimol/B4: 7.57961
• Sterimol/L: 14.9793

Surface and Volume Properties

• Accessible surface: 582.974
• Positive charged surface: 402.328
• Negative charged surface: 180.646
• Volume: 377.125
• Hydrophobic surface: 325.22
• Hydrophilic surface: 257.754

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