PUBCHEM-ZINC06032507

MMsINC code: MMs03505249

• Type: Neutral
• Formula: C₄H₁₀N₂O₂
• SMILES: OC(=O)C(NNC)C
• InChI: InChI=1/C4H10N2O2/c1-3(4(7)8)6-5-2/h3,5-6H,1-2H3,(H,7,8)/t3-/m1/s1

Potential Energy
Epot(MMFF94)=33.2432 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 118.136 g/mol
• logS: 0.80375
• SlogP: -0.8165
• Reactive groups: 1

Topological Properties

• Globularity: 0.161648
• Sterimol/B1: 2.4326
• Sterimol/B2: 2.43611
• Sterimol/B3: 3.42715
• Sterimol/B4: 5.08718
• Sterimol/L: 9.15677

Surface and Volume Properties

• Accessible surface: 299.508
• Positive charged surface: 232.295
• Negative charged surface: 67.2132
• Volume: 116
• Hydrophobic surface: 159.068
• Hydrophilic surface: 140.44

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• 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