PUBCHEM-ZINC02020238

MMsINC code: MMs02855666

• Type: Ionized
• Formula: C₃H₁₁N₂O+
• SMILES: O(N)CCC[NH3+]
• InChI: InChI=1/C3H10N2O/c4-2-1-3-6-5/h1-5H2/p+1

Potential Energy
Epot(MMFF94)=4.43675 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 91.134 g/mol
• logS: 0.31216
• SlogP: -1.4913
• Reactive groups: 0

Topological Properties

• Globularity: 0.0818054
• Sterimol/B1: 2.1475
• Sterimol/B2: 2.37798
• Sterimol/B3: 2.37989
• Sterimol/B4: 3.07061
• Sterimol/L: 10.2226

Surface and Volume Properties

• Accessible surface: 287.804
• Positive charged surface: 253.585
• Negative charged surface: 34.2188
• Volume: 98.625
• Hydrophobic surface: 129.153
• Hydrophilic surface: 158.651

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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