NCID-ZINC05432919

MMsINC code: MMs02461666

• Type: Neutral
• Formula: C₃₃H₄₅N₃O₉
• SMILES: O1C(C)C(O)C(N)CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(C1=O)c(OC)ccc3)c2O)C(NCCN(CC)CC)C
• InChI: InChI=1/C33H45N3O9/c1-6-36(7-2)12-11-35-17(4)33(42)14-19-25(22(15-33)45-23-13-20(34)28(37)16(3)44-23)32(41)27-26(30(19)39)29(38)18-9-8-10-21(43-5)24(18)31(27)40/h8-10,16-17,20,22-23,28,35,37,39,41-42H,6-7,11-15,34H2,1-5H3/t16-,17+,20-,22+,23+,28+,33-/m0/s1

Potential Energy
Epot(MMFF94)=196.4 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 627.735 g/mol
• logS: -4.34725
• SlogP: 1.85527
• Reactive groups: 0

Topological Properties

• Globularity: 0.0292563
• Sterimol/B1: 2.29333
• Sterimol/B2: 4.84684
• Sterimol/B3: 8.1872
• Sterimol/B4: 9.0831
• Sterimol/L: 22.0008

Surface and Volume Properties

• Accessible surface: 929.324
• Positive charged surface: 693.239
• Negative charged surface: 236.085
• Volume: 586.875
• Hydrophobic surface: 612.072
• Hydrophilic surface: 317.252

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