PUBCHEM-ZINC05829633

MMsINC code: MMs03404688

• Type: Ionized
• Formula: C₄H₁₁N₂O₂+
• SMILES: OCC([NH3+])CC(=O)N
• InChI: InChI=1/C4H10N2O2/c5-3(2-7)1-4(6)8/h3,7H,1-2,5H2,(H2,6,8)/p+1/t3-/m0/s1

Potential Energy
Epot(MMFF94)=-7.83908 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 119.144 g/mol
• logS: 0.78455
• SlogP: -2.5354
• Reactive groups: 0

Topological Properties

• Globularity: 0.0900267
• Sterimol/B1: 2.57151
• Sterimol/B2: 2.59934
• Sterimol/B3: 3.09974
• Sterimol/B4: 3.949
• Sterimol/L: 10.3078

Surface and Volume Properties

• Accessible surface: 294.667
• Positive charged surface: 242.602
• Negative charged surface: 52.0651
• Volume: 115.375
• Hydrophobic surface: 95.0117
• Hydrophilic surface: 199.6553

Pharmacophoric Properties

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