ACROSORGANICS-ZINC02242696

MMsINC code: MMs00013249

• Type: Neutral
• Formula: C₁₁H₁₉N₃O₅
• SMILES: OC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C)C)C)C
• InChI: InChI=1/C11H19N3O5/c1-5(12-8(4)15)9(16)13-6(2)10(17)14-7(3)11(18)19/h5-7H,1-4H3,(H,12,15)(H,13,16)(H,14,17)(H,18,19)/t5-,6-,7-/m0/s1

Potential Energy
Epot(MMFF94)=45.2258 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 273.289 g/mol
• logS: -1.09308
• SlogP: -1.395
• Reactive groups: 0

Topological Properties

• Globularity: 0.0418172
• Sterimol/B1: 1.969
• Sterimol/B2: 2.7238
• Sterimol/B3: 3.76399
• Sterimol/B4: 6.09624
• Sterimol/L: 17.5777

Surface and Volume Properties

• Accessible surface: 533.865
• Positive charged surface: 337.495
• Negative charged surface: 196.37
• Volume: 253.875
• Hydrophobic surface: 263.455
• Hydrophilic surface: 270.41

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• 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: 0
• Oprea's lead like rule: 1