ENAMINE-ZINC03226999

MMsINC code: MMs01316728

• Type: Tautomer
• Formula: C₇H₁₄N₂O₃
• SMILES: O=C(CCCCCN)C[N+](=O)[O-]
• InChI: InChI=1/C7H14N2O3/c8-5-3-1-2-4-7(10)6-9(11)12/h1-6,8H2

Potential Energy
Epot(MMFF94)=6.58409 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 174.2 g/mol
• logS: -0.86119
• SlogP: 0.3513
• Reactive groups: 1

Topological Properties

• Globularity: 0.0383652
• Sterimol/B1: 2.23342
• Sterimol/B2: 2.51101
• Sterimol/B3: 2.62295
• Sterimol/B4: 3.78066
• Sterimol/L: 14.7539

Surface and Volume Properties

• Accessible surface: 392.986
• Positive charged surface: 263.834
• Negative charged surface: 129.152
• Volume: 169.125
• Hydrophobic surface: 213.887
• Hydrophilic surface: 179.099

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

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