NCID-ZINC05541002

MMsINC code: MMs02471820

• Type: Neutral
• Formula: C₂₇H₃₆N₈O₈
• SMILES: O=C(NC(C(=O)NC(Cc1ccc([N+](=O)[O-])cc1)C(=O)N)C)C(NC(=O)C(N)CCCCN)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)/t16-,21-,22-,23-/m1/s1

Potential Energy
Epot(MMFF94)=166.457 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 600.633 g/mol
• logS: -5.94125
• SlogP: -0.29596
• Reactive groups: 0

Topological Properties

• Globularity: 0.117245
• Sterimol/B1: 2.69481
• Sterimol/B2: 6.03673
• Sterimol/B3: 9.87048
• Sterimol/B4: 9.87476
• Sterimol/L: 19.6176

Surface and Volume Properties

• Accessible surface: 939.984
• Positive charged surface: 545.082
• Negative charged surface: 394.903
• Volume: 543.5
• Hydrophobic surface: 484.072
• Hydrophilic surface: 455.912

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• 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