SIAL-ZINC04761897

MMsINC code: MMs03924814

• Type: Neutral
• Formula: C₄H₁₀N₂O₂
• SMILES: OC(C(N)C(=O)N)C
• InChI: InChI=1/C4H10N2O2/c1-2(7)3(5)4(6)8/h2-3,7H,5H2,1H3,(H2,6,8)/t2-,3+/m0/s1

Potential Energy
Epot(MMFF94)=30.4846 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 118.136 g/mol
• logS: 0.31487
• SlogP: -1.8202
• Reactive groups: 0

Topological Properties

• Globularity: 0.277848
• Sterimol/B1: 2.56279
• Sterimol/B2: 2.75827
• Sterimol/B3: 3.82552
• Sterimol/B4: 4.1177
• Sterimol/L: 8.89658

Surface and Volume Properties

• Accessible surface: 288.507
• Positive charged surface: 208.717
• Negative charged surface: 79.7901
• Volume: 113.5
• Hydrophobic surface: 79.5119
• Hydrophilic surface: 208.9951

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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