NCID-ZINC01678263

MMsINC code: MMs02313076

• Type: Neutral
• Formula: C₁₅H₁₉N₃O₆
• SMILES: O(Cc1ccccc1)C(=O)NCC(=O)NCC(=O)NC(C(O)=O)C
• InChI: InChI=1/C15H19N3O6/c1-10(14(21)22)18-13(20)8-16-12(19)7-17-15(23)24-9-11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3,(H,16,19)(H,17,23)(H,18,20)(H,21,22)/t10-/m1/s1

Potential Energy
Epot(MMFF94)=42.6584 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 337.332 g/mol
• logS: -2.27602
• SlogP: -0.1153
• Reactive groups: 0

Topological Properties

• Globularity: 0.0260715
• Sterimol/B1: 2.66921
• Sterimol/B2: 3.03125
• Sterimol/B3: 4.38681
• Sterimol/B4: 4.97877
• Sterimol/L: 22.1434

Surface and Volume Properties

• Accessible surface: 638.201
• Positive charged surface: 405.302
• Negative charged surface: 232.898
• Volume: 305.5
• Hydrophobic surface: 348.965
• Hydrophilic surface: 289.236

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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