CHEMSTAR-ZINC04065521

MMsINC code: MMs01093989

• Type: Neutral
• Formula: C₂₃H₂₆N₄O₈
• SMILES: O(Cc1ccc([N+](=O)[O-])cc1)C(=O)C(NC(=O)C(NC(OCc1ccccc1)=O)C)CCC(=O)N
• InChI: InChI=1/C23H26N4O8/c1-15(25-23(31)35-14-16-5-3-2-4-6-16)21(29)26-19(11-12-20(24)28)22(30)34-13-17-7-9-18(10-8-17)27(32)33/h2-10,15,19H,11-14H2,1H3,(H2,24,28)(H,25,31)(H,26,29)/t15-,19-/m0/s1

Potential Energy
Epot(MMFF94)=84.6546 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 486.481 g/mol
• logS: -5.43616
• SlogP: 2.236
• Reactive groups: 0

Topological Properties

• Globularity: 0.0437117
• Sterimol/B1: 1.969
• Sterimol/B2: 2.77667
• Sterimol/B3: 5.53165
• Sterimol/B4: 9.38753
• Sterimol/L: 24.6191

Surface and Volume Properties

• Accessible surface: 830.44
• Positive charged surface: 473.96
• Negative charged surface: 356.48
• Volume: 438.5
• Hydrophobic surface: 499.014
• Hydrophilic surface: 331.426

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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