NCID-ZINC05699052

MMsINC code: MMs02486094

• Type: Neutral
• Formula: C₃₂H₃₉N₇O₇
• SMILES: O1C(CO)C(NC(=O)C(\N=C/c2cc(OC)c(OCC)cc2)Cc2ccc(OC)cc2)C(O)C1n1c2ncnc(N(C)C)c2nc1
• InChI: InChI=1/C32H39N7O7/c1-6-45-23-12-9-20(14-24(23)44-5)15-33-22(13-19-7-10-21(43-4)11-8-19)31(42)37-26-25(16-40)46-32(28(26)41)39-18-36-27-29(38(2)3)34-17-35-30(27)39/h7-12,14-15,17-18,22,25-26,28,32,40-41H,6,13,16H2,1-5H3,(H,37,42)/b33-15-/t22-,25-,26-,28+,32-/m0/s1

Potential Energy
Epot(MMFF94)=293.363 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 633.706 g/mol
• logS: -5.74726
• SlogP: 1.86947
• Reactive groups: 0

Topological Properties

• Globularity: 0.116162
• Sterimol/B1: 2.32111
• Sterimol/B2: 2.32949
• Sterimol/B3: 7.93308
• Sterimol/B4: 11.9285
• Sterimol/L: 22.7277

Surface and Volume Properties

• Accessible surface: 989.444
• Positive charged surface: 783.936
• Negative charged surface: 205.508
• Volume: 590.625
• Hydrophobic surface: 735.217
• Hydrophilic surface: 254.227

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 11
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0