SIAL-ZINC04536155

MMsINC code: MMs03919367

• Type: Ionized
• Formula: C₂₉H₃₆N₇O₆+
• SMILES: O(C)c1cc(NC(=O)C(NC(=O)CNC(=O)CNC(OCc2ccccc2)=O)CCCNC(=[NH2+])N)cc2c1cccc2
• InChI: InChI=1/C29H35N7O6/c1-41-24-15-21(14-20-10-5-6-11-22(20)24)35-27(39)23(12-7-13-32-28(30)31)36-26(38)17-33-25(37)16-34-29(40)42-18-19-8-3-2-4-9-19/h2-6,8-11,14-15,23H,7,12-13,16-18H2,1H3,(H,33,37)(H,34,40)(H,35,39)(H,36,38)(H4,30,31,32)/p+1/t23-/m1/s1

Potential Energy
Epot(MMFF94)=12.2453 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 578.65 g/mol
• logS: -6.57735
• SlogP: 0.0243
• Reactive groups: 0

Topological Properties

• Globularity: 0.0339988
• Sterimol/B1: 2.10181
• Sterimol/B2: 6.17859
• Sterimol/B3: 6.55615
• Sterimol/B4: 9.62887
• Sterimol/L: 26.7383

Surface and Volume Properties

• Accessible surface: 1026.38
• Positive charged surface: 699.147
• Negative charged surface: 317.388
• Volume: 554.875
• Hydrophobic surface: 662.737
• Hydrophilic surface: 363.643

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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