PUBCHEM-ZINC06482490

MMsINC code: MMs03758844

• Type: Ionized
• Formula: C₄H₁₁N₂O₂+
• SMILES: O(C(=O)C(N)C[NH3+])C
• InChI: InChI=1/C4H10N2O2/c1-8-4(7)3(6)2-5/h3H,2,5-6H2,1H3/p+1/t3-/m0/s1

Potential Energy
Epot(MMFF94)=19.0751 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 119.144 g/mol
• logS: 0.64296
• SlogP: -2.2714
• Reactive groups: 0

Topological Properties

• Globularity: 0.102293
• Sterimol/B1: 2.57448
• Sterimol/B2: 2.89069
• Sterimol/B3: 3.06722
• Sterimol/B4: 3.96815
• Sterimol/L: 9.63416

Surface and Volume Properties

• Accessible surface: 305.84
• Positive charged surface: 267.753
• Negative charged surface: 38.0873
• Volume: 117.25
• Hydrophobic surface: 145.45
• Hydrophilic surface: 160.39

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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