CHEMDIV-ZINC03648047

MMsINC code: MMs00913735

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

Potential Energy
Epot(MMFF94)=43.0313 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: 0.0362647
• Sterimol/B1: 2.09618
• Sterimol/B2: 2.47324
• Sterimol/B3: 5.26353
• Sterimol/B4: 5.30365
• Sterimol/L: 22.0479

Surface and Volume Properties

• Accessible surface: 630.576
• Positive charged surface: 396.015
• Negative charged surface: 234.562
• Volume: 305.875
• Hydrophobic surface: 346.966
• Hydrophilic surface: 283.61

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