NCID-ZINC05028450

MMsINC code: MMs02429647

• Type: Neutral
• Formula: C₂₄H₂₆N₄O₁₁
• SMILES: O(C(=O)CNC(=O)C(NC(=O)C(NC(OCc1ccccc1)=O)CC(OC)=O)CO)c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1/C24H26N4O11/c1-37-20(30)11-18(27-24(34)38-14-15-5-3-2-4-6-15)23(33)26-19(13-29)22(32)25-12-21(31)39-17-9-7-16(8-10-17)28(35)36/h2-10,18-19,29H,11-14H2,1H3,(H,25,32)(H,26,33)(H,27,34)/t18-,19+/m0/s1

Potential Energy
Epot(MMFF94)=116.73 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 546.489 g/mol
• logS: -4.97125
• SlogP: 0.218
• Reactive groups: 1

Topological Properties

• Globularity: 0.0356049
• Sterimol/B1: 2.57084
• Sterimol/B2: 2.68291
• Sterimol/B3: 5.37491
• Sterimol/B4: 10.2013
• Sterimol/L: 26.8194

Surface and Volume Properties

• Accessible surface: 887.749
• Positive charged surface: 523.38
• Negative charged surface: 364.369
• Volume: 473.125
• Hydrophobic surface: 574.245
• Hydrophilic surface: 313.504

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0