FDA-ZINC08101202

MMsINC code: MMs01727759

• Type: Neutral
• Formula: C₄₃H₅₅N₅O₇
• SMILES: O(C)c1cc2N(C3C4(C5N(CC4)CC=CC5(CC)C(O)C3(O)C(=O)N)c2cc1C1(CC2CC(O)(CN(C2)CCc2c1[nH]c1c2cccc1)CC)C(OC)=O)C
• InChI: InChI=1/C43H55N5O7/c1-6-39(52)21-25-22-42(38(51)55-5,33-27(13-17-47(23-25)24-39)26-11-8-9-12-30(26)45-33)29-19-28-31(20-32(29)54-4)46(3)35-41(28)15-18-48-16-10-14-40(7-2,34(41)48)36(49)43(35,53)37(44)50/h8-12,14,19-20,25,34-36,45,49,52-53H,6-7,13,15-18,21-24H2,1-5H3,(H2,44,50)/t25-,34+,35+,36-,39-,40+,41-,42-,43-/m0/s1

Potential Energy
Epot(MMFF94)=552.533 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 753.941 g/mol
• logS: -6.13456
• SlogP: 2.73237
• Reactive groups: 0

Topological Properties

• Globularity: 0.158363
• Sterimol/B1: 2.52473
• Sterimol/B2: 4.08896
• Sterimol/B3: 7.96562
• Sterimol/B4: 10.625
• Sterimol/L: 17.9272

Surface and Volume Properties

• Accessible surface: 922.883
• Positive charged surface: 720.668
• Negative charged surface: 201.928
• Volume: 700.625
• Hydrophobic surface: 696.304
• Hydrophilic surface: 226.579

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 9

Drug- and Lead-like Properties

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