NCID-ZINC01731765

MMsINC code: MMs02354524

• Type: Neutral
• Formula: C₁₅H₁₉N₃O₆
• SMILES: O(Cc1ccccc1)C(=O)NC(C(=O)NC(CC(=O)N)C(O)=O)C
• InChI: InChI=1/C15H19N3O6/c1-9(13(20)18-11(14(21)22)7-12(16)19)17-15(23)24-8-10-5-3-2-4-6-10/h2-6,9,11H,7-8H2,1H3,(H2,16,19)(H,17,23)(H,18,20)(H,21,22)/t9-,11+/m1/s1

Potential Energy
Epot(MMFF94)=33.0688 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 337.332 g/mol
• logS: -2.26393
• SlogP: 0.0125
• Reactive groups: 0

Topological Properties

• Globularity: 0.041209
• Sterimol/B1: 2.04809
• Sterimol/B2: 3.09716
• Sterimol/B3: 3.88107
• Sterimol/B4: 7.44344
• Sterimol/L: 18.6239

Surface and Volume Properties

• Accessible surface: 605.245
• Positive charged surface: 376.752
• Negative charged surface: 228.493
• Volume: 302
• Hydrophobic surface: 313.77
• Hydrophilic surface: 291.475

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• 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