PUBCHEM-ZINC02887047

MMsINC code: MMs02954343

• Type: Neutral
• Formula: C₂₀H₂₀N₄O₆
• SMILES: O(C)c1c([N+](=O)[O-])c(ccc1O)C1NC(=O)NC(=C)C1C(=O)Nc1ccccc1C
• InChI: InChI=1/C20H20N4O6/c1-10-6-4-5-7-13(10)22-19(26)15-11(2)21-20(27)23-16(15)12-8-9-14(25)18(30-3)17(12)24(28)29/h4-9,15-16,25H,2H2,1,3H3,(H,22,26)(H2,21,23,27)/t15-,16+/m0/s1

Potential Energy
Epot(MMFF94)=112.933 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 412.402 g/mol
• logS: -4.47489
• SlogP: 2.83542
• Reactive groups: 1

Topological Properties

• Globularity: 0.119651
• Sterimol/B1: 3.04919
• Sterimol/B2: 3.06553
• Sterimol/B3: 5.7861
• Sterimol/B4: 7.66626
• Sterimol/L: 17.014

Surface and Volume Properties

• Accessible surface: 631.877
• Positive charged surface: 354.459
• Negative charged surface: 277.418
• Volume: 362.25
• Hydrophobic surface: 397.313
• Hydrophilic surface: 234.564

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 3
• 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: 0
• Oprea's lead like rule: 1