NCID-ZINC05545103

MMsINC code: MMs02473542

• Type: Neutral
• Formula: C₃₂H₄₄N₄O₉
• SMILES: OC12C(CC3C(C1=O)C(=O)c1c(cccc1O)C3(O)C)C(N(C)C)C(=O)C(C(=O)NCNC1CC(N(O)C(C1)(C)C)(C)C)C2=O
• InChI: InChI=1/C32H44N4O9/c1-29(2)12-15(13-30(3,4)36(29)45)33-14-34-28(42)22-25(39)23(35(6)7)18-11-17-21(26(40)32(18,44)27(22)41)24(38)20-16(31(17,5)43)9-8-10-19(20)37/h8-10,15,17-18,21-23,33,37,43-45H,11-14H2,1-7H3,(H,34,42)/t17-,18-,21-,22+,23-,31-,32-/m1/s1

Potential Energy
Epot(MMFF94)=161.021 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 628.723 g/mol
• logS: -3.50594
• SlogP: 0.4323
• Reactive groups: 0

Topological Properties

• Globularity: 0.09498
• Sterimol/B1: 4.08135
• Sterimol/B2: 4.24508
• Sterimol/B3: 5.22074
• Sterimol/B4: 8.80175
• Sterimol/L: 20.5194

Surface and Volume Properties

• Accessible surface: 855.852
• Positive charged surface: 594.421
• Negative charged surface: 261.431
• Volume: 574.875
• Hydrophobic surface: 519.873
• Hydrophilic surface: 335.979

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 12
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 3
• Oprea's lead like rule: 0