SIAL-ZINC04761897

MMsINC code: MMs03924815

• Type: Ionized
• Formula: C₄H₁₁N₂O₂+
• SMILES: OC(C([NH3+])C(=O)N)C
• InChI: InChI=1/C4H10N2O2/c1-2(7)3(5)4(6)8/h2-3,7H,5H2,1H3,(H2,6,8)/p+1/t2-,3+/m0/s1

Potential Energy
Epot(MMFF94)=14.4639 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 119.144 g/mol
• logS: 0.33926
• SlogP: -2.537
• Reactive groups: 0

Topological Properties

• Globularity: 0.262423
• Sterimol/B1: 2.42686
• Sterimol/B2: 2.54347
• Sterimol/B3: 3.72697
• Sterimol/B4: 4.59991
• Sterimol/L: 8.65781

Surface and Volume Properties

• Accessible surface: 294.254
• Positive charged surface: 222.603
• Negative charged surface: 71.651
• Volume: 114.625
• Hydrophobic surface: 77.4752
• Hydrophilic surface: 216.7788

Pharmacophoric Properties

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