PUBCHEM-ZINC02887043

MMsINC code: MMs02954342

• 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+/m1/s1

Potential Energy
Epot(MMFF94)=113.034 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: 0.142782
• Sterimol/B1: 2.34604
• Sterimol/B2: 4.61756
• Sterimol/B3: 5.57062
• Sterimol/B4: 6.47975
• Sterimol/L: 16.8213

Surface and Volume Properties

• Accessible surface: 627.842
• Positive charged surface: 356.908
• Negative charged surface: 270.934
• Volume: 363.625
• Hydrophobic surface: 394.143
• Hydrophilic surface: 233.699

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