PUBCHEM-ZINC05957798

MMsINC code: MMs03460545

• Type: Neutral
• Formula: C₆H₁₄N₂O₂
• SMILES: O(C(=O)NCCN(C)C)C
• InChI: InChI=1/C6H14N2O2/c1-8(2)5-4-7-6(9)10-3/h4-5H2,1-3H3,(H,7,9)

Potential Energy
Epot(MMFF94)=5.95553 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 146.19 g/mol
• logS: 0.26218
• SlogP: -0.096
• Reactive groups: 0

Topological Properties

• Globularity: 0.0435934
• Sterimol/B1: 2.08481
• Sterimol/B2: 2.55316
• Sterimol/B3: 3.13231
• Sterimol/B4: 4.57113
• Sterimol/L: 13.0852

Surface and Volume Properties

• Accessible surface: 365.529
• Positive charged surface: 327.372
• Negative charged surface: 38.1566
• Volume: 152.75
• Hydrophobic surface: 291.584
• Hydrophilic surface: 73.945

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