NCID-ZINC05432918

MMsINC code: MMs02461665

• Type: Ionized
• Formula: C₃₃H₄₈N₃O₉+3
• SMILES: O1C(C)C(O)C([NH3+])CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(C1=O)c(OC)ccc3)c2O)C([NH2+]CC[NH+](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/p+2/t16-,17-,20-,22+,23+,28+,33-/m0/s1

Potential Energy
Epot(MMFF94)=164.206 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 630.759 g/mol
• logS: -4.27408
• SlogP: -1.30483
• Reactive groups: 0

Topological Properties

• Globularity: 0.197362
• Sterimol/B1: 2.84924
• Sterimol/B2: 6.70329
• Sterimol/B3: 7.6802
• Sterimol/B4: 8.40029
• Sterimol/L: 19.8639

Surface and Volume Properties

• Accessible surface: 969.316
• Positive charged surface: 751.49
• Negative charged surface: 217.826
• Volume: 599.75
• Hydrophobic surface: 643.943
• Hydrophilic surface: 325.373

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 3
• 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