NCID-ZINC05700358

MMsINC code: MMs02486695

• 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+/m0/s1

Potential Energy
Epot(MMFF94)=191.155 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: 0.173477
• Sterimol/B1: 2.47805
• Sterimol/B2: 2.48993
• Sterimol/B3: 8.28054
• Sterimol/B4: 12.9089
• Sterimol/L: 18.5302

Surface and Volume Properties

• Accessible surface: 830.701
• Positive charged surface: 446.817
• Negative charged surface: 383.884
• Volume: 487.625
• Hydrophobic surface: 544.558
• Hydrophilic surface: 286.143

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