SIAL-ZINC04534136

MMsINC code: MMs03919120

• Type: Ionized
• Formula: C₃₂H₅₀N₅O₇+
• SMILES: O1c2c(ccc(NC(=O)C(NC(=O)C(NC(=O)C(NC(OC(C)(C)C)=O)C(C)C)CC(C)C)CCCC[NH3+])c2)C(=CC1=O)C
• InChI: InChI=1/C32H49N5O7/c1-18(2)15-24(36-30(41)27(19(3)4)37-31(42)44-32(6,7)8)29(40)35-23(11-9-10-14-33)28(39)34-21-12-13-22-20(5)16-26(38)43-25(22)17-21/h12-13,16-19,23-24,27H,9-11,14-15,33H2,1-8H3,(H,34,39)(H,35,40)(H,36,41)(H,37,42)/p+1/t23-,24-,27+/m0/s1

Potential Energy
Epot(MMFF94)=81.357 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 616.78 g/mol
• logS: -7.4421
• SlogP: 2.9246
• Reactive groups: 0

Topological Properties

• Globularity: 0.0819826
• Sterimol/B1: 4.33685
• Sterimol/B2: 5.7082
• Sterimol/B3: 7.47821
• Sterimol/B4: 7.90917
• Sterimol/L: 24.2141

Surface and Volume Properties

• Accessible surface: 1065.37
• Positive charged surface: 739.357
• Negative charged surface: 326.014
• Volume: 620.75
• Hydrophobic surface: 695.264
• Hydrophilic surface: 370.106

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 1
• Chiral centers: 3

Drug- and Lead-like Properties

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