NCID-ZINC05700357

MMsINC code: MMs02486694

• Type: Neutral
• Formula: C₂₅H₂₆N₄O₁₃
• SMILES: O1C(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C(OC(=O)C)C1N1C=CC(=NC1=O)NC(=O)c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1/C25H26N4O13/c1-12(30)38-11-18-20(39-13(2)31)21(40-14(3)32)22(41-15(4)33)24(42-18)28-10-9-19(27-25(28)35)26-23(34)16-5-7-17(8-6-16)29(36)37/h5-10,18,20-22,24H,11H2,1-4H3,(H,26,27,34,35)/t18-,20+,21+,22+,24-/m1/s1

Potential Energy
Epot(MMFF94)=117.757 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 590.498 g/mol
• logS: -5.1816
• SlogP: 0.7555
• Reactive groups: 0

Topological Properties

• Globularity: 0.103327
• Sterimol/B1: 2.298
• Sterimol/B2: 3.3965
• Sterimol/B3: 6.16731
• Sterimol/B4: 13.3229
• Sterimol/L: 20.8769

Surface and Volume Properties

• Accessible surface: 861.592
• Positive charged surface: 461.047
• Negative charged surface: 400.545
• Volume: 495
• Hydrophobic surface: 558.365
• Hydrophilic surface: 303.227

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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