NCID-ZINC05028644

MMsINC code: MMs02429697

• Type: Neutral
• Formula: C₂₄H₂₆N₄O₈
• SMILES: O(C(=O)CNC(=O)C1N(CCC1)C(=O)C(NC(OCc1ccccc1)=O)C)c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1/C24H26N4O8/c1-16(26-24(32)35-15-17-6-3-2-4-7-17)23(31)27-13-5-8-20(27)22(30)25-14-21(29)36-19-11-9-18(10-12-19)28(33)34/h2-4,6-7,9-12,16,20H,5,8,13-15H2,1H3,(H,25,30)(H,26,32)/t16-,20+/m1/s1

Potential Energy
Epot(MMFF94)=121.421 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 498.492 g/mol
• logS: -5.6573
• SlogP: 2.1887
• Reactive groups: 0

Topological Properties

• Globularity: 0.0302121
• Sterimol/B1: 2.48282
• Sterimol/B2: 3.62253
• Sterimol/B3: 5.08382
• Sterimol/B4: 9.73083
• Sterimol/L: 24.5282

Surface and Volume Properties

• Accessible surface: 834.428
• Positive charged surface: 479.745
• Negative charged surface: 354.683
• Volume: 447.125
• Hydrophobic surface: 576.369
• Hydrophilic surface: 258.059

Pharmacophoric Properties

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

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0