PUBCHEM-ZINC06185717

MMsINC code: MMs03586810

• Type: Neutral
• Formula: C₁₂H₂₀N₄O₅
• SMILES: OC1C(NC(=O)CCN)C=C(CC1O)C(=O)NCC(=O)N
• InChI: InChI=1/C12H20N4O5/c13-2-1-10(19)16-7-3-6(4-8(17)11(7)20)12(21)15-5-9(14)18/h3,7-8,11,17,20H,1-2,4-5,13H2,(H2,14,18)(H,15,21)(H,16,19)/t7-,8+,11-/m1/s1

Potential Energy
Epot(MMFF94)=32.5619 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 300.315 g/mol
• logS: 0.07139
• SlogP: -3.5266
• Reactive groups: 0

Topological Properties

• Globularity: 0.0411629
• Sterimol/B1: 3.14153
• Sterimol/B2: 3.36917
• Sterimol/B3: 4.12964
• Sterimol/B4: 6.07353
• Sterimol/L: 17.5236

Surface and Volume Properties

• Accessible surface: 558.458
• Positive charged surface: 411.473
• Negative charged surface: 146.984
• Volume: 268.125
• Hydrophobic surface: 198.958
• Hydrophilic surface: 359.5

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