NCID-ZINC05540990

MMsINC code: MMs02471813

• Type: Ionized
• Formula: C₂₇H₃₈N₈O₈+2
• SMILES: O=C(NC(C(=O)NC(Cc1ccc([N+](=O)[O-])cc1)C(=O)N)C)C(NC(=O)C([NH3+])CCCC[NH3+])Cc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1/C27H36N8O8/c1-16(25(37)32-22(24(30)36)14-17-5-9-19(10-6-17)34(40)41)31-27(39)23(33-26(38)21(29)4-2-3-13-28)15-18-7-11-20(12-8-18)35(42)43/h5-12,16,21-23H,2-4,13-15,28-29H2,1H3,(H2,30,36)(H,31,39)(H,32,37)(H,33,38)/p+2/t16-,21+,22-,23+/m0/s1

Potential Energy
Epot(MMFF94)=132.726 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 602.649 g/mol
• logS: -5.89247
• SlogP: -1.72956
• Reactive groups: 0

Topological Properties

• Globularity: 0.086948
• Sterimol/B1: 2.16678
• Sterimol/B2: 6.72036
• Sterimol/B3: 7.09169
• Sterimol/B4: 10.5953
• Sterimol/L: 18.3582

Surface and Volume Properties

• Accessible surface: 974.497
• Positive charged surface: 587.131
• Negative charged surface: 387.366
• Volume: 554.125
• Hydrophobic surface: 488.367
• Hydrophilic surface: 486.13

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 2
• Chiral centers: 4

Drug- and Lead-like Properties

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