NCID-ZINC01698129

MMsINC code: MMs02328497

• Type: Neutral
• Formula: C₁₅H₂₂N₄O₆
• SMILES: O(Cc1ccccc1)C(=O)NC(C(O)C)C(=O)NC(C(=O)NN)CO
• InChI: InChI=1/C15H22N4O6/c1-9(21)12(14(23)17-11(7-20)13(22)19-16)18-15(24)25-8-10-5-3-2-4-6-10/h2-6,9,11-12,20-21H,7-8,16H2,1H3,(H,17,23)(H,18,24)(H,19,22)/t9-,11+,12-/m1/s1

Potential Energy
Epot(MMFF94)=94.7053 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 354.363 g/mol
• logS: -1.96102
• SlogP: -1.6044
• Reactive groups: 0

Topological Properties

• Globularity: 0.0521762
• Sterimol/B1: 2.55888
• Sterimol/B2: 2.71819
• Sterimol/B3: 4.39405
• Sterimol/B4: 7.99385
• Sterimol/L: 18.8221

Surface and Volume Properties

• Accessible surface: 621.989
• Positive charged surface: 406.976
• Negative charged surface: 215.012
• Volume: 321
• Hydrophobic surface: 330.578
• Hydrophilic surface: 291.411

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0