NCID-ZINC05028638

MMsINC code: MMs02429696

• 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-/m0/s1

Potential Energy
Epot(MMFF94)=125.593 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: 0.0287891
• Sterimol/B1: 2.18216
• Sterimol/B2: 4.47358
• Sterimol/B3: 5.26446
• Sterimol/B4: 8.63257
• Sterimol/L: 24.9245

Surface and Volume Properties

• Accessible surface: 833.291
• Positive charged surface: 474.707
• Negative charged surface: 358.585
• Volume: 446.75
• Hydrophobic surface: 577.04
• Hydrophilic surface: 256.251

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